2-nitrobenzenethiol

ID: ALA4458612

Chembl Id: CHEMBL4458612

Cas Number: 4875-10-9

PubChem CID: 21002

Max Phase: Preclinical

Molecular Formula: C6H5NO2S

Molecular Weight: 155.18

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1S

Standard InChI:  InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H

Standard InChI Key:  JKIFPWHZEZQCQA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

TRAF6 Tbio TNF receptor-associated factor 6 (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa S3 (477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 155.18Molecular Weight (Monoisotopic): 155.0041AlogP: 1.88#Rotatable Bonds: 1
Polar Surface Area: 43.14Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 5.17CX Basic pKa: CX LogP: 2.01CX LogD: 0.64
Aromatic Rings: 1Heavy Atoms: 10QED Weighted: 0.38Np Likeness Score: -1.56

References

1. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M..  (2019)  Minimum structural requirements for inhibitors of the zinc finger protein TRAF6.,  29  (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050]

Source