(4-tert-butylphenyl)4-benzhydrylpiperazine-1-carbodithioate
Inhibitor information
- CovInDB Inhibitor
- CI003216
- Name
- (4-tert-butylphenyl)4-benzhydrylpiperazine-1-carbodithioate
- Molecular Formula
- C28H32N2S2
- Molecular Weight
- 460.2 g/mol
- Structure
-
- IUPAC Name
- (4-tert-butylphenyl)4-benzhydrylpiperazine-1-carbodithioate
- InChI
- InChI=1S/C28H32N2S2/c1-28(2,3)24-14-16-25(17-15-24)32-27(31)30-20-18-29(19-21-30)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3
- InChI Key
- BWCHLAGQRYZPII-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
460.2 g/mol
Computed by RDKit
- logP
-
6.73
Computed by ALOGPS
- logS
-
-6.28
Computed by ALOGPS
- Heavy Atom Count
-
32
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.