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ID: ALA265448
Max Phase: Preclinical
Molecular Formula: C19H17NO2
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1
Standard InChI: InChI=1S/C19H17NO2/c21-19-13-18(22-15-17-9-5-2-6-10-17)11-12-20(19)14-16-7-3-1-4-8-16/h1-13H,14-15H2
Standard InChI Key: MPCPIBFZAKSVAX-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 291.35 | Molecular Weight (Monoisotopic): 291.1259 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.90 |
References
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
| 2. Selness SR, Devraj RV, Monahan JB, Boehm TL, Walker JK, Devadas B, Durley RC, Kurumbail R, Shieh H, Xing L, Hepperle M, Rucker PV, Jerome KD, Benson AG, Marrufo LD, Madsen HM, Hitchcock J, Owen TJ, Christie L, Promo MA, Hickory BS, Alvira E, Naing W, Blevis-Bal R.. (2009) Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase., 19 (20): [PMID:19751974] [10.1016/j.bmcl.2009.08.082] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
