N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI002168
Name
N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
Molecular Formula
C17H13ClN4O
Molecular Weight
324.08 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
InChI
InChI=1S/C17H13ClN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChI Key
UKQXWBMAVBHAKP-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

324.08 g/mol

Computed by RDKit

logP

3.49

Computed by ALOGPS

logS

-4.6

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

66.91 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: 0.77

ZC3177589

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ZC735675

Similarity Score: 0.61

ZC2562917

Similarity Score: 0.53

ZC1358462

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.