3-[4-(4-chloro-3-nitro-benzoyl)piperazin-1-yl]benzonitrile

Inhibitor information

CovInDB Inhibitor
CI006679
Name
3-[4-(4-chloro-3-nitro-benzoyl)piperazin-1-yl]benzonitrile
Molecular Formula
C18H15ClN4O3
Molecular Weight
370.083268 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-[4-(4-chloro-3-nitro-benzoyl)piperazin-1-yl]benzonitrile
InChI
InChI=1S/C18H15ClN4O3/c19-16-5-4-14(11-17(16)23(25)26)18(24)22-8-6-21(7-9-22)15-3-1-2-13(10-15)12-20/h1-5,10-11H,6-9H2
InChI Key
HEBHYHPZUWYHDH-UHFFFAOYSA-N
Canonical SMILES
N#Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

370.083268 g/mol

Computed by RDKit

logP

2.791

Computed by ALOGPS

logS

-5.049

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

90.48 Å2

Computed by RDKit



3D Structure



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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ZC860174

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ZC2236102

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ZC2673760

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Similar Natural compounds

No similar natural compounds found for this inhibitor.