phenyl4-benzhydrylpiperazine-1-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003208
Name
phenyl4-benzhydrylpiperazine-1-carbodithioate
Molecular Formula
C24H24N2S2
Molecular Weight
404.14 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
phenyl4-benzhydrylpiperazine-1-carbodithioate
InChI
InChI=1S/C24H24N2S2/c27-24(28-22-14-8-3-9-15-22)26-18-16-25(17-19-26)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2
InChI Key
TYIPBHWGQOOWCL-UHFFFAOYSA-N
Canonical SMILES
S=C(Sc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

404.14 g/mol

Computed by RDKit

logP

5.38

Computed by ALOGPS

logS

-5.72

Computed by ALOGPS

Heavy Atom Count

28

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


Similar compounds in Virtual Screening library

  Download

ZC1759002

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ZC2139600

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ZC3660481

Similarity Score: 0.52

ZC2156529

Similarity Score: 0.51

ZC2209214

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.