Drug Information

Drug (ID: DG01660) and It's Reported Resistant Information
Name
JBJ-04-125-02
Synonyms
JBJ-04-125-02; (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide; 2060610-53-7; (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide; SCHEMBL18360815; BCP32863; EX-A4047; HY-135805; CS-0114212
    Click to Show/Hide
Structure
Drug Resistance Disease(s)
Disease(s) with Clinically Reported Resistance for This Drug (1 diseases)
Solid tumour/cancer [ICD-11: 2A00-2F9Z]
[1]
Click to Show/Hide the Molecular Information and External Link(s) of This Drug
Formula
6
IsoSMILES
C1CN(CCN1)C2=CC=C(C=C2)C3=CC4=C(CN(C4=O)[C@H](C5=C(C=CC(=C5)F)O)C(=O)NC6=NC=CS6)C=C3
InChI
InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)/t26-/m1/s1
InChIKey
VHQVOTINPRYDAO-AREMUKBSSA-N
PubChem CID
124173751
Type(s) of Resistant Mechanism of This Drug
  ADTT: Aberration of the Drug's Therapeutic Target
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 Resistance Data Categorized by Their Corresponding Mechanisms
  Aberration of the Drug's Therapeutic Target (ADTT) Click to Show/Hide
Key Molecule: Epidermal growth factor receptor (EGFR) [1]
Resistant Disease Solid tumour/cancer [ICD-11: 2A00-2F9Z]
 Disease Info 
Molecule Alteration IF-deletion
p.E746_A750delELREA (c.2236_2250del15)
 Molecule Info 
Experimental Note Identified from the Human Clinical Data
Drug Sensitivity Data Categorized by Their Corresponding Mechanisms
  Aberration of the Drug's Therapeutic Target (ADTT) 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
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G
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E
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700
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E
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710
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F
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720
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F
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730
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E
E
G
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740
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A
A
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750
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A
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T
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P
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A
A
N
N
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E
E
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760
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L
L
D
D
E
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A
A
Y
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A
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770
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D
D
N
N
P
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H
H
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C
C
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L
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L
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G
G
780
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L
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790
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T
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C
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800
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D
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H
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D
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N
N
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810
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G
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Y
Y
L
L
L
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N
N
W
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C
C
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820
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Q
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I
A
A
K
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G
G
M
M
N
N
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L
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830
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D
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840
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A
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850
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H
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A
860
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K
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870
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880
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W
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890
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900
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910
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920
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A
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930
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G
G
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940
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T
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950
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C
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960
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970
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K
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A
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980
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990
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P
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1000
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1010
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1020
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Q
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G
Click to Show/Hide the Structure
Experimental Note Revealed Based on the Cell Line Data
In Vitro Model H1975 cells Lung Homo sapiens (Human) CVCL_1511
Ba/F3 cells Colon Homo sapiens (Human) CVCL_0161
NIH 3T3 cells Colon Homo sapiens (Human) CVCL_0594
In Vivo Model Genetically engineered mouse xenograft model Mus musculus
Experiment for
Drug Resistance		 MTS assay
References
Ref 1 Single and Dual Targeting of Mutant EGFR with an Allosteric InhibitorCancer Discov. 2019 Jul;9(7):926-943. doi: 10.1158/2159-8290.CD-18-0903. Epub 2019 May 15.

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