1-[4-[(4-benzyloxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile

Inhibitor information

CovInDB Inhibitor
CI003477
Name
1-[4-[(4-benzyloxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
Molecular Formula
C23H23N5O2
Molecular Weight
401.19 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[4-[(4-benzyloxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
InChI
InChI=1S/C23H23N5O2/c24-14-21-15-25-28(17-21)23(29)27-12-10-26(11-13-27)16-19-6-8-22(9-7-19)30-18-20-4-2-1-3-5-20/h1-9,15,17H,10-13,16,18H2
InChI Key
ZILXFBHJNDWIIP-UHFFFAOYSA-N
Canonical SMILES
N#Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

401.19 g/mol

Computed by RDKit

logP

3.23

Computed by ALOGPS

logS

-3.64

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

74.39 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

ZC2252232

Similarity Score: 0.56

ZC2942367

Similarity Score: 0.53

ZC1166974

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.