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ID: ALA4634648
Max Phase: Preclinical
Molecular Formula: C23H20N4O2
Molecular Weight: 384.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2nc3ccccc3n2-c2ccc(NC(C)=O)cc2)cc1
Standard InChI: InChI=1S/C23H20N4O2/c1-15(28)24-18-9-7-17(8-10-18)23-26-21-5-3-4-6-22(21)27(23)20-13-11-19(12-14-20)25-16(2)29/h3-14H,1-2H3,(H,24,28)(H,25,29)
Standard InChI Key: UPDKAEQBEWKMDM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 167 Activities
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Nitric oxide synthase, inducible 3573 Activities
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Rattus norvegicus 775804 Activities
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RAW264.7 28094 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: 384.44 | Molecular Weight (Monoisotopic): 384.1586 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 4.37 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.22 |
References
| 1. García-Aranda MI, Gonzalez-Padilla JE, Gómez-Castro CZ, Gómez-Gómez YM, Rosales-Hernández MC, García-Báez EV, Franco-Hernández MO, Castrejón-Flores JL, Padilla-Martínez II.. (2020) Anti-inflammatory effect and inhibition of nitric oxide production by targeting COXs and iNOS enzymes with the 1,2-diphenylbenzimidazole pharmacophore., 28 (9): [PMID:32205045] [10.1016/j.bmc.2020.115427] |
Source
Source(1):