2-((pyridin-2-ylmethyl)amino)ethane-1-thiol

ID: ALA4552204

Chembl Id: CHEMBL4552204

Cas Number: 65149-73-7

PubChem CID: 259626

Max Phase: Preclinical

Molecular Formula: C8H12N2S

Molecular Weight: 168.26

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  SCCNCc1ccccn1

Standard InChI:  InChI=1S/C8H12N2S/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2

Standard InChI Key:  GVNSSGZFWJZSBJ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

TRAF6 Tbio TNF receptor-associated factor 6 (20 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: 168.26Molecular Weight (Monoisotopic): 168.0721AlogP: 1.10#Rotatable Bonds: 4
Polar Surface Area: 24.92Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.09CX Basic pKa: 8.25CX LogP: 0.70CX LogD: -0.11
Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.52Np Likeness Score: -1.91

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