(3-bromophenyl)4-benzhydrylpiperazine-1-carbodithioate
Inhibitor information
- CovInDB Inhibitor
- CI003212
- Name
- (3-bromophenyl)4-benzhydrylpiperazine-1-carbodithioate
- Molecular Formula
- C24H23BrN2S2
- Molecular Weight
- 482.05 g/mol
- Structure
-
- IUPAC Name
- (3-bromophenyl)4-benzhydrylpiperazine-1-carbodithioate
- InChI
- InChI=1S/C24H23BrN2S2/c25-21-12-7-13-22(18-21)29-24(28)27-16-14-26(15-17-27)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2
- InChI Key
- NAABMQSLSKVNKX-UHFFFAOYSA-N
- Canonical SMILES
- S=C(Sc1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
482.05 g/mol
Computed by RDKit
- logP
-
5.98
Computed by ALOGPS
- logS
-
-6.09
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
6.48 Å2
Computed by RDKit
3D Structure
Show Warhead
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.