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ID: ALA2087457
Max Phase: Preclinical
Molecular Formula: C20H28N4O3
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(-c2cc(NC(=O)CCCCN3CCCOCC3)[nH]n2)cc1
Standard InChI: InChI=1S/C20H28N4O3/c1-26-17-8-6-16(7-9-17)18-15-19(23-22-18)21-20(25)5-2-3-10-24-11-4-13-27-14-12-24/h6-9,15H,2-5,10-14H2,1H3,(H2,21,22,23,25)
Standard InChI Key: PNHTUMMCJLWVTR-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
Properties Molecular Weight: 372.47Molecular Weight (Monoisotopic): 372.2161AlogP: 2.92#Rotatable Bonds: 8Polar Surface Area: 79.48Molecular Species: BASEHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.18CX Basic pKa: 8.59CX LogP: 2.18CX LogD: 0.96Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.70Np Likeness Score: -1.80
References 1. Zanaletti R, Bettinetti L, Castaldo C, Cocconcelli G, Comery T, Dunlop J, Gaviraghi G, Ghiron C, Haydar SN, Jow F, Maccari L, Micco I, Nencini A, Scali C, Turlizzi E, Valacchi M.. (2012) Discovery of a novel alpha-7 nicotinic acetylcholine receptor agonist series and characterization of the potent, selective, and orally efficacious agonist 5-(4-acetyl[1,4]diazepan-1-yl)pentanoic acid [5-(4-methoxyphenyl)-1H-pyrazol-3-yl] amide (SEN15924, WAY-361789)., 55 (10): [PMID:22468936 ] [10.1021/jm300247y ]
