[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-chloro-3-nitro-phenyl)methanone

Inhibitor information

CovInDB Inhibitor
CI006681
Name
[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-chloro-3-nitro-phenyl)methanone
Molecular Formula
C18H17Cl2N3O3
Molecular Weight
393.0646968 g/mol
Structure
2D structure
IUPAC Name
[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-chloro-3-nitro-phenyl)methanone
InChI
InChI=1S/C18H17Cl2N3O3/c1-12-2-4-14(19)11-16(12)21-6-8-22(9-7-21)18(24)13-3-5-15(20)17(10-13)23(25)26/h2-5,10-11H,6-9H2,1H3
InChI Key
AZUJHGRIYAZLGC-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

393.0646968 g/mol

Computed by RDKit

logP

4.323

Computed by ALOGPS

logS

-5.927

Computed by ALOGPS

Heavy Atom Count

26

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


Similar compounds in Virtual Screening library

  Download

ZC860174

Similarity Score: 0.63

ZC333912

Similarity Score: 0.54

ZC1281432

Similarity Score: 0.54

ZC1877883

Similarity Score: 0.54

ZC842259

Similarity Score: 0.53

ZC847937

Similarity Score: 0.53

ZC1135815

Similarity Score: 0.53

ZC1155847

Similarity Score: 0.53

ZC1746940

Similarity Score: 0.53

ZC2152952

Similarity Score: 0.53

ZC2607606

Similarity Score: 0.53

ZC616820

Similarity Score: 0.52

ZC1146959

Similarity Score: 0.52

ZC1148420

Similarity Score: 0.52

ZC1152342

Similarity Score: 0.52

ZC1161059

Similarity Score: 0.52

ZC1677037

Similarity Score: 0.52

ZC2783076

Similarity Score: 0.52

ZC3090250

Similarity Score: 0.52

ZC272752

Similarity Score: 0.51

ZC826461

Similarity Score: 0.51

ZC1095109

Similarity Score: 0.51

ZC2033489

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.