N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[1-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI006776

Name

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[1-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₃₂H₃₀ClFN₈O₅

Molecular Weight

660.201172 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[[1-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C32H30ClFN8O5/c1-2-30(43)38-27-14-24-26(15-29(27)47-18-23-16-42(41-39-23)11-4-3-8-31(44)40-45)35-19-36-32(24)37-22-9-10-28(25(33)13-22)46-17-20-6-5-7-21(34)12-20/h2,5-7,9-10,12-16,19,45H,1,3-4,8,11,17-18H2,(H,38,43)(H,40,44)(H,35,36,37)

InChI Key

SSAKQDBVDKDWIF-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

660.201172 g/mol

Computed by RDKit

logP

4.017

Computed by ALOGPS

logS

-5.729

Computed by ALOGPS

Heavy Atom Count

47

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

15

Computed by RDKit

Topological Polar Surface Area

165.41 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.