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ID: ALA4648760
Max Phase: Preclinical
Molecular Formula: C21H16BrN3O
Molecular Weight: 406.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-n2c(-c3ccc(Br)cc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C21H16BrN3O/c1-14(26)23-17-10-12-18(13-11-17)25-20-5-3-2-4-19(20)24-21(25)15-6-8-16(22)9-7-15/h2-13H,1H3,(H,23,26)
Standard InChI Key: USNXEFRENDHLTC-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: 406.28 | Molecular Weight (Monoisotopic): 405.0477 | AlogP: 5.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.35 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.52 |
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):