1-(3-Mercapto-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)-3-(p-tolyl)thiourea

ID: ALA3329553

Chembl Id: CHEMBL3329553

PubChem CID: 118712454

Max Phase: Preclinical

Molecular Formula: C15H14N6S2

Molecular Weight: 342.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C15H14N6S2/c1-10-2-4-12(5-3-10)17-14(22)20-21-13(18-19-15(21)23)11-6-8-16-9-7-11/h2-9H,1H3,(H,19,23)(H2,17,20,22)

Standard InChI Key:  XCRLDAGSVZYKOC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3329553

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Associated Targets(Human)

NUGC (109 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 342.45Molecular Weight (Monoisotopic): 342.0721AlogP: 2.88#Rotatable Bonds: 3
Polar Surface Area: 67.66Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.69CX Basic pKa: 3.58CX LogP: 2.53CX LogD: 2.36
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.50Np Likeness Score: -2.18

References

1. Kamel MM, Megally Abdo NY..  (2014)  Synthesis of novel 1,2,4-triazoles, triazolothiadiazines and triazolothiadiazoles as potential anticancer agents.,  86  [PMID:25147148] [10.1016/j.ejmech.2014.08.047]

Source