Drug Information

Drug (ID: DG01503) and It's Reported Resistant Information
Name
TAE226
Synonyms
761437-28-9; NVP-TAE 226; NVP-TAE226; TAE226; 2-((5-Chloro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide; TAE226 (NVP-TAE226); 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide; CHEMBL458997; TAE-226; CTx0152960; 1042432-58-5; 2-((5-CHLORO-2-((2-METHOXY-4-MORPHOLINOPHENYL)-AMINO)PYRIMIDIN-4-YL)AMINO)-N-METHYLBENZAMIDE; CTx-0152960;CTx 0152960; C23H25ClN6O3; 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide; 2jkk; 2-[[5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide; BI9; Kinome_1212; NVP TAE226; NVPTAE 226; MLS006011059; SCHEMBL375524; GTPL9382; CHEBI:91452; DTXSID90433025; EX-A716; TAE 226; HMS3656L12; HMS3672E03; HMS3747C09; AOB87333; BCP06482; 1836AC; BDBM50334594; MFCD12031516; NSC787252; s2820; ZINC20148986; AKOS016004135; CCG-269438; CS-0594; DB07460; NSC-787252; SB19397; 2-({5-Chloro-2-[2-methoxy-4-(morpholin-4-yl)anilino]pyrimidin-4-yl}amino)-N-methylbenzamide; NCGC00346931-01; NCGC00346931-05; 2-[5-chloro-2-(2-methoxy-4-morpholin-4-yl-phenylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide; AC-27408; AS-56281; HY-13203; SMR004702851; FT-0700360; SW219314-1; NVP-TAE 226,CAS:761437-28-9; A865545; J-690348; Q27096680; 2-({5-Chloro-2-[2-methoxy-4-(4-morpholinyl)anilino]-4-pyrimidinyl}amino)-N-methylbenzamide; 2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)-N-methylbenzamide; 2-[5-chloro-2-[2-methoxy-4-(4-morpholinyl)phenylamino]pyrimidin-4-ylamino]-N-methylbenzamide
    Click to Show/Hide
Structure
Click to Show/Hide the Molecular Information and External Link(s) of This Drug
Formula
7
IsoSMILES
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC
InChI
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKey
UYJNQQDJUOUFQJ-UHFFFAOYSA-N
PubChem CID
9934347
Type(s) of Resistant Mechanism of This Drug
  UAPP: Unusual Activation of Pro-survival Pathway
Drug Resistance Data Categorized by Their Corresponding Diseases
ICD-02: Benign/in-situ/malignant neoplasm
Click to Show/Hide the Resistance Disease of This Class
Solid tumour/cancer [ICD-11: 2A00-2F9Z]
Click to Show/Hide
Drug Sensitivity Data Categorized by Their Corresponding Mechanisms
  Unusual Activation of Pro-survival Pathway (UAPP) Click to Show/Hide
Key Molecule: Epidermal growth factor receptor (EGFR) [1]
Sensitive Disease Solid tumour/cancer [ICD-11: 2A00-2F9Z]
 Disease Info 
Molecule Alteration Missense mutation
p.L858R (c.2573T>G)
 Molecule Info 
Wild Type Structure Method: X-ray diffraction Resolution: 2.64  Å
PDB: 4LI5
Mutant Type Structure Method: X-ray diffraction Resolution: 2.47  Å
PDB: 2ITV
   Download The Information of Sequence       Download The Structure File   
RMSD: 1.34
TM score: 0.90001
Amino acid change:
L858R
 : Wild Type Structure
 : Mutant Type Structure
  Mutation site(s) have been marked in red
-
G
-
S
-
M
-
G
G
E
E
A
A
P
P
700
|
N
N
Q
Q
A
A
L
L
L
L
R
R
I
I
L
L
K
K
E
E
710
|
T
T
E
E
F
F
K
K
K
K
I
I
K
K
V
V
L
L
G
G
720
|
S
S
G
G
A
A
F
F
G
G
T
T
V
V
Y
Y
K
K
G
G
730
|
L
L
W
W
I
I
P
P
E
E
G
G
E
E
K
K
V
V
K
K
740
|
I
I
P
P
V
V
A
A
I
I
K
K
E
E
L
L
R
R
E
E
750
|
A
A
T
T
S
S
P
P
K
K
A
A
N
N
K
K
E
E
I
I
760
|
L
L
D
D
E
E
A
A
Y
Y
V
V
M
M
A
A
S
S
V
V
770
|
D
D
N
N
P
P
H
H
V
V
C
C
R
R
L
L
L
L
G
G
780
|
I
I
C
C
L
L
T
T
S
S
T
T
V
V
Q
Q
L
L
I
I
790
|
T
T
Q
Q
L
L
M
M
P
P
F
F
G
G
C
C
L
L
L
L
800
|
D
D
Y
Y
V
V
R
R
E
E
H
H
K
K
D
D
N
N
I
I
810
|
G
G
S
S
Q
Q
Y
Y
L
L
L
L
N
N
W
W
C
C
V
V
820
|
Q
Q
I
I
A
A
K
K
G
G
M
M
N
N
Y
Y
L
L
E
E
830
|
D
D
R
R
R
R
L
L
V
V
H
H
R
R
D
D
L
L
A
A
840
|
A
A
R
R
N
N
V
V
L
L
V
V
K
K
T
T
P
P
Q
Q
850
|
H
H
V
V
K
K
I
I
T
T
D
D
F
F
G
G
L
R
A
A
860
|
K
K
L
L
L
L
G
G
A
A
E
E
E
E
K
K
E
E
Y
Y
870
|
H
H
A
A
E
E
G
G
G
G
K
K
V
V
P
P
I
I
K
K
880
|
W
W
M
M
A
A
L
L
E
E
S
S
I
I
L
L
H
H
R
R
890
|
I
I
Y
Y
T
T
H
H
Q
Q
S
S
D
D
V
V
W
W
S
S
900
|
Y
Y
G
G
V
V
T
T
V
V
W
W
E
E
L
L
M
M
T
T
910
|
F
F
G
G
S
S
K
K
P
P
Y
Y
D
D
G
G
I
I
P
P
920
|
A
A
S
S
E
E
I
I
S
S
S
S
I
I
L
L
E
E
K
K
930
|
G
G
E
E
R
R
L
L
P
P
Q
Q
P
P
P
P
I
I
C
C
940
|
T
T
I
I
D
D
V
V
Y
Y
M
M
I
I
M
M
V
V
K
K
950
|
C
C
W
W
M
M
I
I
D
D
A
A
D
D
S
S
R
R
P
P
960
|
K
K
F
F
R
R
E
E
L
L
I
I
I
I
E
E
F
F
S
S
970
|
K
K
M
M
A
A
R
R
D
D
P
P
Q
Q
R
R
Y
Y
L
L
980
|
V
V
I
I
Q
Q
G
G
D
D
E
E
R
R
M
M
H
H
L
L
990
|
P
P
S
S
P
P
T
T
D
D
S
S
N
N
F
F
Y
Y
R
R
1000
|
A
A
L
L
M
M
D
D
E
E
E
E
D
D
M
M
D
D
D
D
1010
|
V
V
V
V
D
D
A
A
D
D
E
E
Y
Y
L
L
I
I
P
P
1020
|
Q
Q
-
Q
-
G
Click to Show/Hide the Structure
Experimental Note Revealed Based on the Cell Line Data
In Vitro Model NCI-H2228 cells Lung Homo sapiens (Human) CVCL_1543
HCC827 cells Lung Homo sapiens (Human) CVCL_2063
NCI-H838 cells Lung Homo sapiens (Human) CVCL_1594
NCI-H1975 cells Lung Homo sapiens (Human) CVCL_1511
HCC4006 cells Lung Homo sapiens (Human) CVCL_1269
NCI-H1395 cells Lung Homo sapiens (Human) CVCL_1467
SkBR3 cells Breast Homo sapiens (Human) CVCL_0033
HEK293T cells Kidney Homo sapiens (Human) CVCL_0063
NCI-H820 cells Lymph node Homo sapiens (Human) CVCL_1592
NCI-H3255 cells Lung Homo sapiens (Human) CVCL_6831
NCI-H1993 cells Lymph node Homo sapiens (Human) CVCL_1512
NCI-H1819 cells Lymph node Homo sapiens (Human) CVCL_1497
NCI-H1666 cells Pleural effusion Homo sapiens (Human) CVCL_1485
NCI-H1648 cells Lymph node Homo sapiens (Human) CVCL_1482
NCI-H1299 cells Lymph node Homo sapiens (Human) CVCL_0060
MKN45 cells Liver Homo sapiens (Human) CVCL_0434
In Vivo Model BALB/c-nu/nu female nude mouse PC9 xenograft model Mus musculus
Experiment for
Molecule Alteration		 Western blot analysis
Experiment for
Drug Resistance		 CellTiter-96 AQueous One assay
Lung cancer [ICD-11: 2C25]
Click to Show/Hide
Drug Sensitivity Data Categorized by Their Corresponding Mechanisms
  Unusual Activation of Pro-survival Pathway (UAPP) Click to Show/Hide
Key Molecule: Epidermal growth factor receptor (EGFR) [1]
Sensitive Disease Lung adenocarcinoma [ICD-11: 2C25.0]
 Disease Info 
Molecule Alteration Missense mutation
p.L858R (c.2573T>G)
 Molecule Info 
Wild Type Structure Method: X-ray diffraction Resolution: 2.64  Å
PDB: 4LI5
Mutant Type Structure Method: X-ray diffraction Resolution: 2.47  Å
PDB: 2ITV
   Download The Information of Sequence       Download The Structure File   
RMSD: 1.34
TM score: 0.90001
Amino acid change:
L858R
 : Wild Type Structure
 : Mutant Type Structure
  Mutation site(s) have been marked in red
-
G
-
S
-
M
-
G
G
E
E
A
A
P
P
700
|
N
N
Q
Q
A
A
L
L
L
L
R
R
I
I
L
L
K
K
E
E
710
|
T
T
E
E
F
F
K
K
K
K
I
I
K
K
V
V
L
L
G
G
720
|
S
S
G
G
A
A
F
F
G
G
T
T
V
V
Y
Y
K
K
G
G
730
|
L
L
W
W
I
I
P
P
E
E
G
G
E
E
K
K
V
V
K
K
740
|
I
I
P
P
V
V
A
A
I
I
K
K
E
E
L
L
R
R
E
E
750
|
A
A
T
T
S
S
P
P
K
K
A
A
N
N
K
K
E
E
I
I
760
|
L
L
D
D
E
E
A
A
Y
Y
V
V
M
M
A
A
S
S
V
V
770
|
D
D
N
N
P
P
H
H
V
V
C
C
R
R
L
L
L
L
G
G
780
|
I
I
C
C
L
L
T
T
S
S
T
T
V
V
Q
Q
L
L
I
I
790
|
T
T
Q
Q
L
L
M
M
P
P
F
F
G
G
C
C
L
L
L
L
800
|
D
D
Y
Y
V
V
R
R
E
E
H
H
K
K
D
D
N
N
I
I
810
|
G
G
S
S
Q
Q
Y
Y
L
L
L
L
N
N
W
W
C
C
V
V
820
|
Q
Q
I
I
A
A
K
K
G
G
M
M
N
N
Y
Y
L
L
E
E
830
|
D
D
R
R
R
R
L
L
V
V
H
H
R
R
D
D
L
L
A
A
840
|
A
A
R
R
N
N
V
V
L
L
V
V
K
K
T
T
P
P
Q
Q
850
|
H
H
V
V
K
K
I
I
T
T
D
D
F
F
G
G
L
R
A
A
860
|
K
K
L
L
L
L
G
G
A
A
E
E
E
E
K
K
E
E
Y
Y
870
|
H
H
A
A
E
E
G
G
G
G
K
K
V
V
P
P
I
I
K
K
880
|
W
W
M
M
A
A
L
L
E
E
S
S
I
I
L
L
H
H
R
R
890
|
I
I
Y
Y
T
T
H
H
Q
Q
S
S
D
D
V
V
W
W
S
S
900
|
Y
Y
G
G
V
V
T
T
V
V
W
W
E
E
L
L
M
M
T
T
910
|
F
F
G
G
S
S
K
K
P
P
Y
Y
D
D
G
G
I
I
P
P
920
|
A
A
S
S
E
E
I
I
S
S
S
S
I
I
L
L
E
E
K
K
930
|
G
G
E
E
R
R
L
L
P
P
Q
Q
P
P
P
P
I
I
C
C
940
|
T
T
I
I
D
D
V
V
Y
Y
M
M
I
I
M
M
V
V
K
K
950
|
C
C
W
W
M
M
I
I
D
D
A
A
D
D
S
S
R
R
P
P
960
|
K
K
F
F
R
R
E
E
L
L
I
I
I
I
E
E
F
F
S
S
970
|
K
K
M
M
A
A
R
R
D
D
P
P
Q
Q
R
R
Y
Y
L
L
980
|
V
V
I
I
Q
Q
G
G
D
D
E
E
R
R
M
M
H
H
L
L
990
|
P
P
S
S
P
P
T
T
D
D
S
S
N
N
F
F
Y
Y
R
R
1000
|
A
A
L
L
M
M
D
D
E
E
E
E
D
D
M
M
D
D
D
D
1010
|
V
V
V
V
D
D
A
A
D
D
E
E
Y
Y
L
L
I
I
P
P
1020
|
Q
Q
-
Q
-
G
Click to Show/Hide the Structure
Experimental Note Revealed Based on the Cell Line Data
In Vitro Model NCI-H2228 cells Lung Homo sapiens (Human) CVCL_1543
HCC827 cells Lung Homo sapiens (Human) CVCL_2063
NCI-H838 cells Lung Homo sapiens (Human) CVCL_1594
NCI-H1975 cells Lung Homo sapiens (Human) CVCL_1511
HCC4006 cells Lung Homo sapiens (Human) CVCL_1269
NCI-H1395 cells Lung Homo sapiens (Human) CVCL_1467
SkBR3 cells Breast Homo sapiens (Human) CVCL_0033
HEK293T cells Kidney Homo sapiens (Human) CVCL_0063
NCI-H820 cells Lymph node Homo sapiens (Human) CVCL_1592
NCI-H3255 cells Lung Homo sapiens (Human) CVCL_6831
NCI-H1993 cells Lymph node Homo sapiens (Human) CVCL_1512
NCI-H1819 cells Lymph node Homo sapiens (Human) CVCL_1497
NCI-H1666 cells Pleural effusion Homo sapiens (Human) CVCL_1485
NCI-H1648 cells Lymph node Homo sapiens (Human) CVCL_1482
NCI-H1299 cells Lymph node Homo sapiens (Human) CVCL_0060
MKN45 cells Liver Homo sapiens (Human) CVCL_0434
In Vivo Model BALB/c-nu/nu female nude mouse PC9 xenograft model Mus musculus
Experiment for
Molecule Alteration		 Western blot analysis
Experiment for
Drug Resistance		 CellTiter-96 AQueous One assay
Key Molecule: Serine/threonine-protein kinase B-raf (BRAF) [1]
Sensitive Disease Lung adenocarcinoma [ICD-11: 2C25.0]
 Disease Info 
Molecule Alteration Missense mutation
p.G466V (c.1397G>T)
 Molecule Info 
Experimental Note Revealed Based on the Cell Line Data
In Vitro Model NCI-H2228 cells Lung Homo sapiens (Human) CVCL_1543
HCC827 cells Lung Homo sapiens (Human) CVCL_2063
NCI-H838 cells Lung Homo sapiens (Human) CVCL_1594
NCI-H1975 cells Lung Homo sapiens (Human) CVCL_1511
HCC4006 cells Lung Homo sapiens (Human) CVCL_1269
NCI-H1395 cells Lung Homo sapiens (Human) CVCL_1467
SkBR3 cells Breast Homo sapiens (Human) CVCL_0033
HEK293T cells Kidney Homo sapiens (Human) CVCL_0063
NCI-H820 cells Lymph node Homo sapiens (Human) CVCL_1592
NCI-H3255 cells Lung Homo sapiens (Human) CVCL_6831
NCI-H1993 cells Lymph node Homo sapiens (Human) CVCL_1512
NCI-H1819 cells Lymph node Homo sapiens (Human) CVCL_1497
NCI-H1666 cells Pleural effusion Homo sapiens (Human) CVCL_1485
NCI-H1648 cells Lymph node Homo sapiens (Human) CVCL_1482
NCI-H1299 cells Lymph node Homo sapiens (Human) CVCL_0060
MKN45 cells Liver Homo sapiens (Human) CVCL_0434
In Vivo Model BALB/c-nu/nu female nude mouse PC9 xenograft model Mus musculus
Experiment for
Molecule Alteration		 Western blot analysis
Experiment for
Drug Resistance		 CellTiter-96 AQueous One assay
Key Molecule: Serine/threonine-protein kinase B-raf (BRAF) [1]
Sensitive Disease Lung adenocarcinoma [ICD-11: 2C25.0]
 Disease Info 
Molecule Alteration Missense mutation
p.G469A (c.1406G>C)
 Molecule Info 
Experimental Note Revealed Based on the Cell Line Data
In Vitro Model NCI-H2228 cells Lung Homo sapiens (Human) CVCL_1543
HCC827 cells Lung Homo sapiens (Human) CVCL_2063
NCI-H838 cells Lung Homo sapiens (Human) CVCL_1594
NCI-H1975 cells Lung Homo sapiens (Human) CVCL_1511
HCC4006 cells Lung Homo sapiens (Human) CVCL_1269
NCI-H1395 cells Lung Homo sapiens (Human) CVCL_1467
SkBR3 cells Breast Homo sapiens (Human) CVCL_0033
HEK293T cells Kidney Homo sapiens (Human) CVCL_0063
NCI-H820 cells Lymph node Homo sapiens (Human) CVCL_1592
NCI-H3255 cells Lung Homo sapiens (Human) CVCL_6831
NCI-H1993 cells Lymph node Homo sapiens (Human) CVCL_1512
NCI-H1819 cells Lymph node Homo sapiens (Human) CVCL_1497
NCI-H1666 cells Pleural effusion Homo sapiens (Human) CVCL_1485
NCI-H1648 cells Lymph node Homo sapiens (Human) CVCL_1482
NCI-H1299 cells Lymph node Homo sapiens (Human) CVCL_0060
MKN45 cells Liver Homo sapiens (Human) CVCL_0434
In Vivo Model BALB/c-nu/nu female nude mouse PC9 xenograft model Mus musculus
Experiment for
Molecule Alteration		 Western blot analysis
Experiment for
Drug Resistance		 CellTiter-96 AQueous One assay
References
Ref 1 TAE226, a Bis-Anilino Pyrimidine Compound, Inhibits the EGFR-Mutant Kinase Including T790M Mutant to Show Anti-Tumor Effect on EGFR-Mutant Non-Small Cell Lung Cancer CellsPLoS One. 2015 Jun 19;10(6):e0129838. doi: 10.1371/journal.pone.0129838. eCollection 2015.

If you find any error in data or bug in web service, please kindly report it to Dr. Sun and Dr. Yu.