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N-[5-(3-Methoxy-phenyl)-2H-pyrazol-3-yl]-4-piperidin-1-yl-butyramide ID: ALA2180840
Chembl Id: CHEMBL2180840
PubChem CID: 59173801
Max Phase: Preclinical
Molecular Formula: C19H26N4O2
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)c1
Standard InChI: InChI=1S/C19H26N4O2/c1-25-16-8-5-7-15(13-16)17-14-18(22-21-17)20-19(24)9-6-12-23-10-3-2-4-11-23/h5,7-8,13-14H,2-4,6,9-12H2,1H3,(H2,20,21,22,24)
Standard InChI Key: WSOKMQUUROXQOO-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: 342.44Molecular Weight (Monoisotopic): 342.2056AlogP: 3.29#Rotatable Bonds: 7Polar Surface Area: 70.25Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 10.79CX Basic pKa: 9.49CX LogP: 2.56CX LogD: 0.65Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: -1.77
References 1. Zanaletti R, Bettinetti L, Castaldo C, Ceccarelli I, Cocconcelli G, Comery TA, Dunlop J, Genesio E, Ghiron C, Haydar SN, Jow F, Maccari L, Micco I, Nencini A, Pratelli C, Scali C, Turlizzi E, Valacchi M.. (2012) N-[5-(5-fluoropyridin-3-yl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutyramide (SEN78702, WYE-308775): a medicinal chemistry effort toward an α7 nicotinic acetylcholine receptor agonist preclinical candidate., 55 (22): [PMID:23083093 ] [10.1021/jm3013568 ]