(4-methoxyphenyl)4-benzhydrylpiperazine-1-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003213
Name
(4-methoxyphenyl)4-benzhydrylpiperazine-1-carbodithioate
Molecular Formula
C25H26N2OS2
Molecular Weight
434.15 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-methoxyphenyl)4-benzhydrylpiperazine-1-carbodithioate
InChI
InChI=1S/C25H26N2OS2/c1-28-22-12-14-23(15-13-22)30-25(29)27-18-16-26(17-19-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3
InChI Key
AVMVPIBHAONRHV-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

434.15 g/mol

Computed by RDKit

logP

5.4

Computed by ALOGPS

logS

-5.76

Computed by ALOGPS

Heavy Atom Count

30

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

15.71 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

  Download

ZC2703593

Similarity Score: 0.54

ZC1752405

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.