(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoicacid

CovInDB Inhibitor

CI002401

Name

(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoicacid

Molecular Formula

C₁₈H₁₃BrN₄O₃

Molecular Weight

412.02 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoicacid

InChI

InChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)20-10-21-18)22-16(24)6-7-17(25)26/h1-10H,(H,22,24)(H,25,26)(H,20,21,23)/b7-6+

InChI Key

DZDCQTBAAQYSND-VOTSOKGWSA-N

Canonical SMILES

O=C(O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

412.02 g/mol

Computed by RDKit

logP

3.18

Computed by ALOGPS

logS

-4.8

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

104.21 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.