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ID: ALA4094769
Max Phase: Preclinical
Molecular Formula: C28H29N3O2
Molecular Weight: 439.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCCc1cc(-c2cccnc2)on1)Nc1ccccc1-c1ccccc1
Standard InChI: InChI=1S/C28H29N3O2/c32-28(30-26-17-10-9-16-25(26)22-12-5-4-6-13-22)18-8-3-1-2-7-15-24-20-27(33-31-24)23-14-11-19-29-21-23/h4-6,9-14,16-17,19-21H,1-3,7-8,15,18H2,(H,30,32)
Standard InChI Key: SMXMYCZZXGBLHE-UHFFFAOYSA-N
Associated Targets(Human)
SH-SY5Y 11521 Activities
Associated Targets(non-human)
Nicotinamide phosphoribosyltransferase 67 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: 439.56 | Molecular Weight (Monoisotopic): 439.2260 | AlogP: 6.93 | #Rotatable Bonds: 11 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 4.01 | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -1.20 |
References
| 1. Travelli C, Aprile S, Rahimian R, Grolla AA, Rogati F, Bertolotti M, Malagnino F, di Paola R, Impellizzeri D, Fusco R, Mercalli V, Massarotti A, Stortini G, Terrazzino S, Del Grosso E, Fakhfouri G, Troiani MP, Alisi MA, Grosa G, Sorba G, Canonico PL, Orsomando G, Cuzzocrea S, Genazzani AA, Galli U, Tron GC.. (2017) Identification of Novel Triazole-Based Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors Endowed with Antiproliferative and Antiinflammatory Activity., 60 (5): [PMID:28165742] [10.1021/acs.jmedchem.6b01392] |
Source
Source(1):