4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylphenyl)pyrimidin-4-yl]amino]phenyl]benzamide

Inhibitor information

CovInDB Inhibitor
CI004567
Name
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylphenyl)pyrimidin-4-yl]amino]phenyl]benzamide
Molecular Formula
C35H32N6O2
Molecular Weight
568.26 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylphenyl)pyrimidin-4-yl]amino]phenyl]benzamide
InChI
InChI=1S/C35H32N6O2/c1-41(2)21-7-12-34(42)39-29-19-17-28(18-20-29)35(43)40-31-11-6-10-30(22-31)38-33-23-32(36-24-37-33)27-15-13-26(14-16-27)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,39,42)(H,40,43)(H,36,37,38)/b12-7+
InChI Key
ZRIAVTURZWFCGL-KPKJPENVSA-N
Canonical SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc(-c5ccccc5)cc4)ncn3)c2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

568.26 g/mol

Computed by RDKit

logP

5.15

Computed by ALOGPS

logS

-5.52

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

99.25 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

ZC2518302

Similarity Score: 0.56

ZC2965146

Similarity Score: 0.53

ZC3409833

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.