N-[4-(3-chloro-4-fluoro-anilino)-7-[[1-[3-(hydroxyamino)-3-oxo-propyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI006771

Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[[1-[3-(hydroxyamino)-3-oxo-propyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₃H₂₀ClFN₈O₄

Molecular Weight

526.128007 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[[1-[3-(hydroxyamino)-3-oxo-propyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C23H20ClFN8O4/c1-2-21(34)29-19-8-15-18(26-12-27-23(15)28-13-3-4-17(25)16(24)7-13)9-20(19)37-11-14-10-33(32-30-14)6-5-22(35)31-36/h2-4,7-10,12,36H,1,5-6,11H2,(H,29,34)(H,31,35)(H,26,27,28)

InChI Key

DUPJQTWIYRCOHX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

526.128007 g/mol

Computed by RDKit

logP

1.979

Computed by ALOGPS

logS

-4.653

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

156.18 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.