(4-acetylphenyl)4-benzhydrylpiperazine-1-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003214
Name
(4-acetylphenyl)4-benzhydrylpiperazine-1-carbodithioate
Molecular Formula
C26H26N2OS2
Molecular Weight
446.15 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-acetylphenyl)4-benzhydrylpiperazine-1-carbodithioate
InChI
InChI=1S/C26H26N2OS2/c1-20(29)21-12-14-24(15-13-21)31-26(30)28-18-16-27(17-19-28)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25H,16-19H2,1H3
InChI Key
SOAJSAYEVXCPBG-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

446.15 g/mol

Computed by RDKit

logP

5.1

Computed by ALOGPS

logS

-5.77

Computed by ALOGPS

Heavy Atom Count

31

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

5

Computed by RDKit

Topological Polar Surface Area

23.55 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


Similar compounds in Virtual Screening library

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ZC1759002

Similarity Score: 0.53

ZC2901521

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.