(2,4-dinitrophenyl)3,4-dihydro-1H-isoquinoline-2-carbodithioate

Inhibitor information

CovInDB Inhibitor
CI003231
Name
(2,4-dinitrophenyl)3,4-dihydro-1H-isoquinoline-2-carbodithioate
Molecular Formula
C16H13N3O4S2
Molecular Weight
375.03 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2,4-dinitrophenyl)3,4-dihydro-1H-isoquinoline-2-carbodithioate
InChI
InChI=1S/C16H13N3O4S2/c20-18(21)13-5-6-15(14(9-13)19(22)23)25-16(24)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2
InChI Key
JKEJZYZZGUWMNB-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(SC(=S)N2CCc3ccccc3C2)c([N+](=O)[O-])c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

375.03 g/mol

Computed by RDKit

logP

3.83

Computed by ALOGPS

logS

-5.88

Computed by ALOGPS

Heavy Atom Count

25

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

3

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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ZC2220943

Similarity Score: 0.75

ZC1648610

Similarity Score: 0.53

ZC1648686

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ZC1663497

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.