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5-Chloro-1-[2-(4-methyl-piperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxylic acid 4-(4-butyryl-5-methyl-pyrazol-1-yl)-phenyl ester ID: ALA3325895
Chembl Id: CHEMBL3325895
PubChem CID: 118711247
Max Phase: Preclinical
Molecular Formula: C30H32ClN5O4
Molecular Weight: 562.07
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCC(=O)c1cnn(-c2ccc(OC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
Standard InChI: InChI=1S/C30H32ClN5O4/c1-4-5-28(37)25-17-32-36(20(25)2)22-7-9-23(10-8-22)40-30(39)26-18-35(27-11-6-21(31)16-24(26)27)19-29(38)34-14-12-33(3)13-15-34/h6-11,16-18H,4-5,12-15,19H2,1-3H3
Standard InChI Key: MFTNUFUMHSJQIL-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: 562.07Molecular Weight (Monoisotopic): 561.2143AlogP: 4.76#Rotatable Bonds: 8Polar Surface Area: 89.67Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 6.96CX LogP: 4.51CX LogD: 4.38Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.17Np Likeness Score: -1.60
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 ]