4-(3,4-dichlorophenyl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

ID: ALA4451022

Chembl Id: CHEMBL4451022

PubChem CID: 40636957

Max Phase: Preclinical

Molecular Formula: C11H11Cl2N3S

Molecular Weight: 288.20

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1nnc(S)n1-c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C11H11Cl2N3S/c1-6(2)10-14-15-11(17)16(10)7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H,15,17)

Standard InChI Key:  KTFXUSIDQGLGNJ-UHFFFAOYSA-N

Associated Targets(Human)

CUL4A Tchem Cullin-4A (75 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CUL4B Tbio Cullin-4B (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cul4a Cullin-4A (23 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: 288.20Molecular Weight (Monoisotopic): 287.0051AlogP: 3.99#Rotatable Bonds: 2
Polar Surface Area: 30.71Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.06CX Basic pKa: 1.79CX LogP: 4.13CX LogD: 3.66
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.85Np Likeness Score: -2.19

References

1.  (2014)  Inhibitors of crl4 ubiquitin ligase and uses thereof, 

Source