(4-chloro-3-nitro-phenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
Inhibitor information
- CovInDB Inhibitor
- CI006680
- Name
- (4-chloro-3-nitro-phenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
- Molecular Formula
- C17H14Cl3N3O3
- Molecular Weight
- 413.0100743 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-nitro-phenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C17H14Cl3N3O3/c18-12-2-4-13(19)15(10-12)21-5-7-22(8-6-21)17(24)11-1-3-14(20)16(9-11)23(25)26/h1-4,9-10H,5-8H2
- InChI Key
- ZPKQQSKUQUFXLO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2cc(Cl)ccc2Cl)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
413.0100743 g/mol
Computed by RDKit
- logP
-
4.453
Computed by ALOGPS
- logS
-
-6.144
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.