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

CovInDB Inhibitor

CI006775

Name

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

Molecular Formula

C₃₁H₂₈ClFN₈O₅

Molecular Weight

646.1855219 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H28ClFN8O5/c1-2-29(42)37-26-13-23-25(14-28(26)46-17-22-15-41(40-38-22)10-4-7-30(43)39-44)34-18-35-31(23)36-21-8-9-27(24(32)12-21)45-16-19-5-3-6-20(33)11-19/h2-3,5-6,8-9,11-15,18,44H,1,4,7,10,16-17H2,(H,37,42)(H,39,43)(H,34,35,36)

InChI Key

RXCJZPBISMXQDN-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

646.1855219 g/mol

Computed by RDKit

logP

3.721

Computed by ALOGPS

logS

-5.646

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

14

Computed by RDKit

Topological Polar Surface Area

165.41 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.