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

CovInDB Inhibitor

CI006773

Name

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

Molecular Formula

C₂₅H₂₄ClFN₈O₄

Molecular Weight

554.1593071 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-[5-(hydroxyamino)-5-oxo-pentyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C25H24ClFN8O4/c1-2-23(36)31-21-10-17-20(28-14-29-25(17)30-15-6-7-19(27)18(26)9-15)11-22(21)39-13-16-12-35(34-32-16)8-4-3-5-24(37)33-38/h2,6-7,9-12,14,38H,1,3-5,8,13H2,(H,31,36)(H,33,37)(H,28,29,30)

InChI Key

SFSNVFCNLQLQLX-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

554.1593071 g/mol

Computed by RDKit

logP

2.651

Computed by ALOGPS

logS

-5.26

Computed by ALOGPS

Heavy Atom Count

39

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

12

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.