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ID: ALA4458472
Max Phase: Preclinical
Molecular Formula: C23H26N8O
Molecular Weight: 430.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1ccnn1
Standard InChI: InChI=1S/C23H26N8O/c32-23(20-10-4-5-11-22(20)31-16-14-26-28-31)25-13-6-2-1-3-7-15-30-18-21(27-29-30)19-9-8-12-24-17-19/h4-5,8-12,14,16-18H,1-3,6-7,13,15H2,(H,25,32)
Standard InChI Key: RKIUCEIIPSZOJO-UHFFFAOYSA-N
Associated Targets(Human)
Lymphocyte 105 Activities
SH-SY5Y 11521 Activities
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TK6 138 Activities
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Associated Targets(non-human)
4T1 1737 Activities
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Nicotinamide phosphoribosyltransferase 67 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 430.52 | Molecular Weight (Monoisotopic): 430.2230 | AlogP: 3.30 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.08 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.72 |
References
| 1. Travelli C, Aprile S, Mattoteia D, Colombo G, Clemente N, Scanziani E, Terrazzino S, Alisi MA, Polenzani L, Grosa G, Genazzani AA, Tron GC, Galli U.. (2019) Identification of potent triazolylpyridine nicotinamide phosphoribosyltransferase (NAMPT) inhibitors bearing a 1,2,3-triazole tail group., 181 [PMID:31400709] [10.1016/j.ejmech.2019.111576] |
Source
Source(1):