(4-chloro-3-nitro-phenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
Inhibitor information
- CovInDB Inhibitor
- CI006685
- Name
- (4-chloro-3-nitro-phenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
- Molecular Formula
- C19H20ClN3O3
- Molecular Weight
- 373.1193192 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-nitro-phenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C19H20ClN3O3/c1-13-3-6-17(14(2)11-13)21-7-9-22(10-8-21)19(24)15-4-5-16(20)18(12-15)23(25)26/h3-6,11-12H,7-10H2,1-2H3
- InChI Key
- XIUAJZIHQFJMAV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c(C)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
373.1193192 g/mol
Computed by RDKit
- logP
-
4.058
Computed by ALOGPS
- logS
-
-5.643
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.