(2,4-dinitrophenyl)4-benzylpiperidine-1-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003235
Name
(2,4-dinitrophenyl)4-benzylpiperidine-1-carbodithioate
Molecular Formula
C19H19N3O4S2
Molecular Weight
417.08 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2,4-dinitrophenyl)4-benzylpiperidine-1-carbodithioate
InChI
InChI=1S/C19H19N3O4S2/c23-21(24)16-6-7-18(17(13-16)22(25)26)28-19(27)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2
InChI Key
AZGMAARRTGKISV-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(SC(=S)N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

417.08 g/mol

Computed by RDKit

logP

5.01

Computed by ALOGPS

logS

-6.45

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

89.52 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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ZC2364292

Similarity Score: 0.56

ZC2533199

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ZC2545805

Similarity Score: 0.54

ZC2550902

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.