(4-bromo-3-chloro-phenyl)-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methanone
Inhibitor information
- CovInDB Inhibitor
- CI006692
- Name
- (4-bromo-3-chloro-phenyl)-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methanone
- Molecular Formula
- C18H17BrCl2N2O
- Molecular Weight
- 425.9901306 g/mol
- Structure
-
- IUPAC Name
- (4-bromo-3-chloro-phenyl)-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C18H17BrCl2N2O/c1-12-2-4-14(20)11-17(12)22-6-8-23(9-7-22)18(24)13-3-5-15(19)16(21)10-13/h2-5,10-11H,6-9H2,1H3
- InChI Key
- FABWYGOMXPGWMM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
425.9901306 g/mol
Computed by RDKit
- logP
-
5.313
Computed by ALOGPS
- logS
-
-6.453
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
23.55 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.