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EGFR-IN-82

CAT: 0804-HY-149401Size: 1 EachDry Ice: NoHazardous: No
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Description
EGFR-IN-82 (Cmpound 8a) is a potent and orally active EGFR inhibitor with IC50 values of 0.09 and 0.06 nM for EGFRL858R/T790M/C797S and EGFRDel19/T790M/C797S, respectively. EGFR-IN-82 has no significant effect on EGFRWT. EGFR-IN-82 has anti-proliferative activity and inhibits tumor formation in nude mice. EGFR-IN-82 can be used in non-small cell lung cancer research [1].
CAS Number
2568086-81-5
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-82.html
Solubility
10 mM in DMSO
Smiles
COC1=C(NC2=NC=C(Br)C(NC3=C(P(C)(C)=O)C(N=CC=N4)=C4C=C3)=N2)C=C(C)C(N5CCC(N6CC(N(C)C)C6)CC5)=C1
Molecular Formula
C32H41BrN9O2P
Molecular Weight
694.60
References & Citations
[1]1. Yanliang Guo, et al. Design, synthesis and biological evaluation of phosphoroxy quinazoline derivatives as potential EGFRT790M/C797S inhibitors. Bioorganic & Medicinal Chemistry. Volume 90, 15 July 2023, 117338.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Egfr-IN-82
CAS Number2568086-81-5
PubChem CID155426835
IUPAC Name5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
Molecular FormulaC32H41BrN9O2P
Molecular Weight694.6
XLogP4.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1010
SMILES
CC1=CC(=C(C=C1N2CCC(CC2)N3CC(C3)N(C)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br
InChI
InChI=1S/C32H41BrN9O2P/c1-20-15-26(28(44-4)16-27(20)41-13-9-21(10-14-41)42-18-22(19-42)40(2)3)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(5,6)43/h7-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-6H3,(H2,36,37,38,39)
InChIKey
FQRDFGLNAOZTSA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr-IN-82
CAS: 2568086-81-5
CID: 155426835
Formula: C32H41BrN9O2P
MW: 694.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass693.23042
Monoisotopic Mass693.23042
Topological Polar Surface Area112 Ų
Heavy Atom Count45
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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