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[4-(4-butyryl-5-methyl-pyrazol-1-yl)-2-carbamoyl-phenyl]-5-chloro-1-[2-(4-methyl-piperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide ID: ALA3325898
Chembl Id: CHEMBL3325898
PubChem CID: 118711249
Max Phase: Preclinical
Molecular Formula: C31H34ClN7O4
Molecular Weight: 604.11
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)c(C(N)=O)c2)c1C
Standard InChI: InChI=1S/C31H34ClN7O4/c1-4-5-28(40)24-16-34-39(19(24)2)21-7-8-26(23(15-21)30(33)42)35-31(43)25-17-38(27-9-6-20(32)14-22(25)27)18-29(41)37-12-10-36(3)11-13-37/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H2,33,42)(H,35,43)
Standard InChI Key: NGVGPDQUAMGXTG-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: 604.11Molecular Weight (Monoisotopic): 603.2361AlogP: 3.90#Rotatable Bonds: 9Polar Surface Area: 135.56Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 6.96CX LogP: 3.45CX LogD: 3.31Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.28Np Likeness Score: -1.87
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 ]