6-((6-(4-Bromophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline

ID: ALA3798130

Chembl Id: CHEMBL3798130

PubChem CID: 57406223

Max Phase: Preclinical

Molecular Formula: C20H13BrN6

Molecular Weight: 417.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Brc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1

Standard InChI:  InChI=1S/C20H13BrN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2

Standard InChI Key:  REHLIKVJTUUECZ-UHFFFAOYSA-N

Associated Targets(Human)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Met TPR/MET fusion protein (51 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: 417.27Molecular Weight (Monoisotopic): 416.0385AlogP: 4.09#Rotatable Bonds: 3
Polar Surface Area: 68.86Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.49CX LogP: 3.66CX LogD: 3.66
Aromatic Rings: 5Heavy Atoms: 27QED Weighted: 0.44Np Likeness Score: -1.58

References

1. Zhan Z, Peng X, Liu Q, Chen F, Ji Y, Yao S, Xi Y, Lin Y, Chen T, Xu Y, Ai J, Geng M, Duan W..  (2016)  Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor.,  116  [PMID:27061987] [10.1016/j.ejmech.2016.03.076]

Source