[4-(diethylcarbamoyl)phenyl]4-benzhydrylpiperazine-1-carbodithioate
Inhibitor information
- CovInDB Inhibitor
- CI003215
- Name
- [4-(diethylcarbamoyl)phenyl]4-benzhydrylpiperazine-1-carbodithioate
- Molecular Formula
- C29H33N3OS2
- Molecular Weight
- 503.21 g/mol
- Structure
-
- IUPAC Name
- [4-(diethylcarbamoyl)phenyl]4-benzhydrylpiperazine-1-carbodithioate
- InChI
- InChI=1S/C29H33N3OS2/c1-3-30(4-2)28(33)25-15-17-26(18-16-25)35-29(34)32-21-19-31(20-22-32)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,27H,3-4,19-22H2,1-2H3
- InChI Key
- KVLHUOGVRDWEOS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
503.21 g/mol
Computed by RDKit
- logP
-
5.34
Computed by ALOGPS
- logS
-
-5.66
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
26.79 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.