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[4-(4-butyryl-5-methyl-pyrazol-1-yl)-phenyl]-5-chloro-1-[2-(4-dimethylcarbamoylmethyl-piperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide ID: ALA3325803
Chembl Id: CHEMBL3325803
PubChem CID: 118711191
Max Phase: Preclinical
Molecular Formula: C33H38ClN7O4
Molecular Weight: 632.16
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(=O)N(C)C)CC4)c4ccc(Cl)cc34)cc2)c1C
Standard InChI: InChI=1S/C33H38ClN7O4/c1-5-6-30(42)27-18-35-41(22(27)2)25-10-8-24(9-11-25)36-33(45)28-19-40(29-12-7-23(34)17-26(28)29)21-32(44)39-15-13-38(14-16-39)20-31(43)37(3)4/h7-12,17-19H,5-6,13-16,20-21H2,1-4H3,(H,36,45)
Standard InChI Key: LTWFESYJBOYMLB-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 632.16Molecular Weight (Monoisotopic): 631.2674AlogP: 4.26#Rotatable Bonds: 10Polar Surface Area: 112.78Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 5.75CX LogP: 3.06CX LogD: 3.05Aromatic Rings: 4Heavy Atoms: 45QED Weighted: 0.26Np Likeness Score: -2.03
References 1. Boldron C, Besse A, Bordes MF, Tissandié S, Yvon X, Gau B, Badorc A, Rousseaux T, Barré G, Meneyrol J, Zech G, Nazare M, Fossey V, Pflieger AM, Bonnet-Lignon S, Millet L, Briot C, Dol F, Hérault JP, Savi P, Lassalle G, Delesque N, Herbert JM, Bono F.. (2014) N-[6-(4-butanoyl-5-methyl-1H-pyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide (SAR216471), a novel intravenous and oral, reversible, and directly acting P2Y12 antagonist., 57 (17): [PMID:25075638 ] [10.1021/jm500588w ]