4-(1-(2-(3-(1H-pyrazol-4-yl)quinolin-6-yl)ethyl)-6-oxo-1,6-dihydropyridazin-3-yl)-N-methyl-2-(trifluoromethyl)benzamide

ID: ALA5203752

Chembl Id: CHEMBL5203752

PubChem CID: 168293336

Max Phase: Preclinical

Molecular Formula: C27H21F3N6O2

Molecular Weight: 518.50

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cn[nH]c5)cc4c3)n2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C27H21F3N6O2/c1-31-26(38)21-4-3-17(12-22(21)27(28,29)30)24-6-7-25(37)36(35-24)9-8-16-2-5-23-18(10-16)11-19(13-32-23)20-14-33-34-15-20/h2-7,10-15H,8-9H2,1H3,(H,31,38)(H,33,34)

Standard InChI Key:  BAZAMZDPMPBCGQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5203752

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Associated Targets(Human)

MET Tclin Hepatocyte growth factor receptor (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hs746T (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 518.50Molecular Weight (Monoisotopic): 518.1678AlogP: 4.47#Rotatable Bonds: 6
Polar Surface Area: 105.56Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.67CX Basic pKa: 3.86CX LogP: 3.66CX LogD: 3.66
Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.35Np Likeness Score: -1.65

References

1. Wang C, Li J, Qu L, Tang X, Song X, Yang F, Chen X, Lin Q, Lin W, Zhou Y, Tu Z, Chen Y, Zhang Z, Lu X..  (2022)  Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.,  65  (22.0): [PMID:36355693] [10.1021/acs.jmedchem.2c00981]

Source