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ID: ALA2420670
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S
Molecular Weight: 398.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2[nH]1
Standard InChI: InChI=1S/C20H22N4O3S/c25-20(19-12-16-14-21-9-8-18(16)23-19)22-13-15-4-6-17(7-5-15)28(26,27)24-10-2-1-3-11-24/h4-9,12,14,23H,1-3,10-11,13H2,(H,22,25)
Standard InChI Key: AOQJDTPGTHTUAQ-UHFFFAOYSA-N
Associated Targets(Human)
Liver 3974 Activities
A2780 11979 Activities
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Nicotinamide phosphoribosyltransferase 3221 Activities
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Associated Targets(non-human)
Liver 8163 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
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Properties
| Molecular Weight: 398.49 | Molecular Weight (Monoisotopic): 398.1413 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 7.98 | CX LogP: 1.48 | CX LogD: 0.94 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.83 |
References
| 1. Zheng X, Bauer P, Baumeister T, Buckmelter AJ, Caligiuri M, Clodfelter KH, Han B, Ho YC, Kley N, Lin J, Reynolds DJ, Sharma G, Smith CC, Wang Z, Dragovich PS, Gunzner-Toste J, Liederer BM, Ly J, O'Brien T, Oh A, Wang L, Wang W, Xiao Y, Zak M, Zhao G, Yuen PW, Bair KW.. (2013) Structure-based discovery of novel amide-containing nicotinamide phosphoribosyltransferase (nampt) inhibitors., 56 (16): [PMID:23859118] [10.1021/jm4008664] |
Source
Source(1):