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ID: ALA2180836
Max Phase: Preclinical
Molecular Formula: C20H28N4O2
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)[nH]n2)cc1
Standard InChI: InChI=1S/C20H28N4O2/c1-26-17-10-8-16(9-11-17)18-15-19(23-22-18)21-20(25)7-6-14-24-12-4-2-3-5-13-24/h8-11,15H,2-7,12-14H2,1H3,(H2,21,22,23,25)
Standard InChI Key: KOTAZQOZDGBEDN-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor subunit alpha-3 93 Activities
Acetylcholine receptor; alpha1/beta1/delta/gamma 501 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 356.47 | Molecular Weight (Monoisotopic): 356.2212 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.25 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.21 | CX Basic pKa: 9.95 | CX LogP: 2.94 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -1.62 |
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] |
Source
Source(1):