[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-fluoro-3-nitro-phenyl)methanone
Inhibitor information
- CovInDB Inhibitor
- CI006691
- Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-fluoro-3-nitro-phenyl)methanone
- Molecular Formula
- C18H17ClFN3O3
- Molecular Weight
- 377.0942473 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-fluoro-3-nitro-phenyl)methanone
- InChI
- InChI=1S/C18H17ClFN3O3/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
- YJMPJURZIYADKQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
377.0942473 g/mol
Computed by RDKit
- logP
-
3.876
Computed by ALOGPS
- logS
-
-5.626
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.