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

Inhibitor information

CovInDB Inhibitor
CI002406
Name
ethyl(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoate
Molecular Formula
C20H17BrN4O3
Molecular Weight
440.05 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
ethyl(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxo-but-2-enoate
InChI
InChI=1S/C20H17BrN4O3/c1-2-28-19(27)9-8-18(26)24-15-6-7-17-16(11-15)20(23-12-22-17)25-14-5-3-4-13(21)10-14/h3-12H,2H2,1H3,(H,24,26)(H,22,23,25)/b9-8+
InChI Key
VWESXNFYLQAEJY-CMDGGOBGSA-N
Canonical SMILES
CCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

440.05 g/mol

Computed by RDKit

logP

3.89

Computed by ALOGPS

logS

-5.05

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

93.21 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC2561941

Similarity Score: 0.68

ZC1019727

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.