(4-chloro-3-nitro-phenyl)-(4-phenylpiperazin-1-yl)methanone

Inhibitor information

CovInDB Inhibitor
CI006672
Name
(4-chloro-3-nitro-phenyl)-(4-phenylpiperazin-1-yl)methanone
Molecular Formula
C17H16ClN3O3
Molecular Weight
345.0880191 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-chloro-3-nitro-phenyl)-(4-phenylpiperazin-1-yl)methanone
InChI
InChI=1S/C17H16ClN3O3/c18-15-7-6-13(12-16(15)21(23)24)17(22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChI Key
XWLKCYUAGDQDCP-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

345.0880191 g/mol

Computed by RDKit

logP

3.121

Computed by ALOGPS

logS

-4.676

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

66.69 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.