N-[4-(3-bromoanilino)-7-(3-imidazol-1-ylpropoxy)quinazolin-6-yl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI002124
Name
N-[4-(3-bromoanilino)-7-(3-imidazol-1-ylpropoxy)quinazolin-6-yl]prop-2-enamide
Molecular Formula
C23H21BrN6O2
Molecular Weight
492.09 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[4-(3-bromoanilino)-7-(3-imidazol-1-ylpropoxy)quinazolin-6-yl]prop-2-enamide
InChI
InChI=1S/C23H21BrN6O2/c1-2-22(31)29-20-12-18-19(13-21(20)32-10-4-8-30-9-7-25-15-30)26-14-27-23(18)28-17-6-3-5-16(24)11-17/h2-3,5-7,9,11-15H,1,4,8,10H2,(H,29,31)(H,26,27,28)
InChI Key
HWQPAHSRLNVGKB-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

492.09 g/mol

Computed by RDKit

logP

3.99

Computed by ALOGPS

logS

-4.9

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

93.96 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

  Download

ZC2561941

Similarity Score: 0.57

ZC2730298

Similarity Score: 0.55

ZC2994306

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.