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JBJ-02-112-05

CAT: 0804-HY-135914Size: 1 EachDry Ice: NoHazardous: No
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Description
JBJ-02-112-05 is a potent, mutant-selective, allosteric and orally active EGFR inhibitor with an IC50 of 15 nM for EGFRL858R/T790M[1].
CAS Number
2748162-29-8
UNSPSC
12352005
Target
EGFR
Type
Reference compound
Related Pathways
JAK/STAT Signaling; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/jbj-02-112-05.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC=CS1)C(N2C(C(C=C(C3=CC(C=CN4)=C4C=C3)C=C5)=C5C2)=O)C6=CC=CC=C6
Molecular Formula
C27H20N4O2S
Molecular Weight
464.54
References & Citations
[1] To C, et al. Single and Dual Targeting of Mutant EGFR with an Allosteric Inhibitor. Cancer Discov. 2019 Jul;9 (7) :926-943.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EGFR/ErbB1/HER1

Chemical Information

2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CAS Number2748162-29-8
PubChem CID135351534
IUPAC Name2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
Molecular FormulaC27H20N4O2S
Molecular Weight464.5
XLogP4.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity759
SMILES
C1C2=C(C=C(C=C2)C3=CC4=C(C=C3)NC=C4)C(=O)N1C(C5=CC=CC=C5)C(=O)NC6=NC=CS6
InChI
InChI=1S/C27H20N4O2S/c32-25(30-27-29-12-13-34-27)24(17-4-2-1-3-5-17)31-16-21-7-6-19(15-22(21)26(31)33)18-8-9-23-20(14-18)10-11-28-23/h1-15,24,28H,16H2,(H,29,30,32)
InChIKey
GRSCCESMUDSCTN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CAS: 2748162-29-8
CID: 135351534
Formula: C27H20N4O2S
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass464.13069707
Monoisotopic Mass464.13069707
Topological Polar Surface Area106 Ų
Heavy Atom Count34
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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