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EGFR-IN-102

CAT: 0804-HY-157912Size: 1 EachDry Ice: NoHazardous: No
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Description
EGFR-IN-102 (compound 6) is an oral active EGFR inhibitor with the IC50 of 2 nM, and can be used for study of non-small-cell lung cancer[1].
CAS Number
2781912-10-3
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/egfr-in-102.html
Solubility
10 mM in DMSO
Smiles
CC1=C(C=C(C2=CN(N=C21)C(C3=C4CCC5(N4C=N3)CC5)C(NC6=NC=CS6)=O)C(F)F)C#CC7=CC=C(C=C7)CN8CCC(CC8)CO
Molecular Formula
C37H37F2N7O2S
Molecular Weight
681.80
References & Citations
[1]Ram W. Sabnis, et al. Combination of Allosteric and Orthosteric EGFR Inhibitors for Treating Non-Small-Cell Lung Cancer. ACS Med. Chem. Lett. 2024.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

EGFR inhibitor 57
CAS Number2781912-10-3
PubChem CID163388532
IUPAC Name2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methylindazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)acetamide
Molecular FormulaC37H37F2N7O2S
Molecular Weight681.8
XLogP5.4
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count49
Formal Charge0
Complexity1250
SMILES
CC1=C(C=C(C2=CN(N=C12)C(C3=C4CCC5(N4C=N3)CC5)C(=O)NC6=NC=CS6)C(F)F)C#CC7=CC=C(C=C7)CN8CCC(CC8)CO
InChI
InChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)
InChIKey
XGCQKFFIRIFVIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of EGFR inhibitor 57
CAS: 2781912-10-3
CID: 163388532
Formula: C37H37F2N7O2S
MW: 681.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.8
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass681.26975095
Monoisotopic Mass681.26975095
Topological Polar Surface Area129 Ų
Heavy Atom Count49
Formal Charge0
Complexity1250
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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