[4-(4-butyryl-5-methyl-pyrazol-1-yl)-2-cyano-phenyl]-5-chloro-1-[2-(4-methyl-piperazin-1-yl)-2-oxoethyl]-1H-indole-3-carboxamide

ID: ALA3325896

Chembl Id: CHEMBL3325896

PubChem CID: 66576221

Max Phase: Preclinical

Molecular Formula: C31H32ClN7O3

Molecular Weight: 586.10

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)c2)c1C

Standard InChI:  InChI=1S/C31H32ClN7O3/c1-4-5-29(40)25-17-34-39(20(25)2)23-7-8-27(21(14-23)16-33)35-31(42)26-18-38(28-9-6-22(32)15-24(26)28)19-30(41)37-12-10-36(3)11-13-37/h6-9,14-15,17-18H,4-5,10-13,19H2,1-3H3,(H,35,42)

Standard InChI Key:  OVHXLZLNORTROC-UHFFFAOYSA-N

Associated Targets(Human)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (8277 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatocyte (2737 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

P2ry12 Purinergic receptor P2Y12 (121 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (4459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (8163 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: 586.10Molecular Weight (Monoisotopic): 585.2255AlogP: 4.67#Rotatable Bonds: 8
Polar Surface Area: 116.26Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.96CX LogP: 3.80CX LogD: 3.67
Aromatic Rings: 4Heavy Atoms: 42QED Weighted: 0.30Np Likeness Score: -2.00

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]

Source