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ID: ALA2419508
Max Phase: Preclinical
Molecular Formula: C22H20N2O3S
Molecular Weight: 392.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1
Standard InChI: InChI=1S/C22H20N2O3S/c25-22(24-15-18-6-4-5-7-19(18)16-24)23-14-17-10-12-21(13-11-17)28(26,27)20-8-2-1-3-9-20/h1-13H,14-16H2,(H,23,25)
Standard InChI Key: HVOYCRDUPXJFLU-UHFFFAOYSA-N
Associated Targets(Human)
A2780 11979 Activities
Nicotinamide phosphoribosyltransferase 3221 Activities
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PC-3 62116 Activities
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Liver 3974 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 392.48 | Molecular Weight (Monoisotopic): 392.1195 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.38 |
References
| 1. Dragovich PS, Bair KW, Baumeister T, Ho YC, Liederer BM, Liu X, Liu Y, O'Brien T, Oeh J, Sampath D, Skelton N, Wang L, Wang W, Wu H, Xiao Y, Yuen PW, Zak M, Zhang L, Zheng X.. (2013) Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT)., 23 (17): [PMID:23899614] [10.1016/j.bmcl.2013.06.090] |
| 2. Curtin ML, Heyman HR, Clark RF, Sorensen BK, Doherty GA, Hansen TM, Frey RR, Sarris KA, Aguirre AL, Shrestha A, Tu N, Woller K, Pliushchev MA, Sweis RF, Cheng M, Wilsbacher JL, Kovar PJ, Guo J, Cheng D, Longenecker KL, Raich D, Korepanova AV, Soni NB, Algire MA, Richardson PL, Marin VL, Badagnani I, Vasudevan A, Buchanan FG, Maag D, Chiang GG, Tse C, Michaelides MR.. (2017) SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT)., 27 (15): [PMID:28610984] [10.1016/j.bmcl.2017.06.018] |
Source
Source(1):