3,4-dihydro-1H-isoquinoline-2-carbothioylsulfanyl3,4-dihydro-1H-isoquinoline-2-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI002755
Name
3,4-dihydro-1H-isoquinoline-2-carbothioylsulfanyl3,4-dihydro-1H-isoquinoline-2-carbodithioate
Molecular Formula
C20H20N2S4
Molecular Weight
416.05 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3,4-dihydro-1H-isoquinoline-2-carbothioylsulfanyl3,4-dihydro-1H-isoquinoline-2-carbodithioate
InChI
InChI=1S/C20H20N2S4/c23-19(21-11-9-15-5-1-3-7-17(15)13-21)25-26-20(24)22-12-10-16-6-2-4-8-18(16)14-22/h1-8H,9-14H2
InChI Key
RXSZRGMRAQEECZ-UHFFFAOYSA-N
Canonical SMILES
S=C(SSC(=S)N1CCc2ccccc2C1)N1CCc2ccccc2C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

416.05 g/mol

Computed by RDKit

logP

4.29

Computed by ALOGPS

logS

-5.82

Computed by ALOGPS

Heavy Atom Count

26

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

0

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

ZC185725

Similarity Score: 0.56

ZC256489

Similarity Score: 0.56

ZC319648

Similarity Score: 0.56

ZC770152

Similarity Score: 0.55

ZC1466521

Similarity Score: 0.54

ZC1469913

Similarity Score: 0.54

ZC190022

Similarity Score: 0.51

ZC190414

Similarity Score: 0.51

ZC194981

Similarity Score: 0.51

ZC258758

Similarity Score: 0.51

ZC284189

Similarity Score: 0.51

ZC287868

Similarity Score: 0.51

ZC748071

Similarity Score: 0.51

ZC756341

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.