N-(2-mercaptophenyl)(2-picolyl)amine

ID: ALA4563833

Chembl Id: CHEMBL4563833

Cas Number: 52797-54-3

PubChem CID: 10878573

Max Phase: Preclinical

Molecular Formula: C12H12N2S

Molecular Weight: 216.31

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Sc1ccccc1NCc1ccccn1

Standard InChI:  InChI=1S/C12H12N2S/c15-12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10/h1-8,14-15H,9H2

Standard InChI Key:  ZDWTXFQQWOTOFT-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: 216.31Molecular Weight (Monoisotopic): 216.0721AlogP: 2.98#Rotatable Bonds: 3
Polar Surface Area: 24.92Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.30CX Basic pKa: 4.12CX LogP: 2.13CX LogD: 1.16
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.77Np Likeness Score: -1.94

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