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Chemical structure of AV-412 free base

GC35436

AV-412 free base

Also known as N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide

AV-412 free base (MP-412 free base) is an EGFR inhibitor with IC50s of 0·75, 0·5, 0·79, 2·3, 19 nM for EGFR, EGFRL858R, EGFRT790M, EGFRL858R/T790M and ErbB2, respectively

ChemicalCAS451492-95-8MW507FormulaC27H28ClFN6O
CAS number
451492-95-8
Molecular weight
507
Formula
C27H28ClFN6O
Solubility
DMSO： ≥ 50 mg/mL (98·62 mM)
InChIKey
ZAJXXUDARPGGOC-UHFFFAOYSA-N
Catalogue number
GC35436
Brand
GLPBIO
Computed properties PubChem CID 9806229 · XLogP 4.5 · TPSA 73.4 Ų · H-bond donors 2
XLogP
4.5
TPSA
73.4 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
7
Heavy atoms
36

SMILES CC(C)(C#CC1=CC2=C(C=C1NC(=O)C=C)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)N4CCN(CC4)C

Computed descriptors from PubChem (CID 9806229), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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