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

CovInDB Inhibitor

CI006774

Name

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

Molecular Formula

C₃₀H₂₆ClFN₈O₅

Molecular Weight

632.1698718 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H26ClFN8O5/c1-2-28(41)36-25-12-22-24(13-27(25)45-16-21-14-40(39-37-21)9-8-29(42)38-43)33-17-34-30(22)35-20-6-7-26(23(31)11-20)44-15-18-4-3-5-19(32)10-18/h2-7,10-14,17,43H,1,8-9,15-16H2,(H,36,41)(H,38,42)(H,33,34,35)

InChI Key

WUOFCZPJKYPFBV-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

632.1698718 g/mol

Computed by RDKit

logP

3.512

Computed by ALOGPS

logS

-5.439

Computed by ALOGPS

Heavy Atom Count

45

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

13

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.