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

ID: ALA3329552

Chembl Id: CHEMBL3329552

PubChem CID: 118712453

Max Phase: Preclinical

Molecular Formula: C15H14N6OS2

Molecular Weight: 358.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C15H14N6OS2/c1-22-12-4-2-11(3-5-12)17-14(23)20-21-13(18-19-15(21)24)10-6-8-16-9-7-10/h2-9H,1H3,(H,19,24)(H2,17,20,23)

Standard InChI Key:  YDJPJOTWQKZIGD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3329552

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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: 358.45Molecular Weight (Monoisotopic): 358.0671AlogP: 2.58#Rotatable Bonds: 4
Polar Surface Area: 76.89Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.55CX Basic pKa: 3.58CX LogP: 1.86CX LogD: 1.64
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.49Np Likeness Score: -1.99

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