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ID: ALA4648287
Max Phase: Preclinical
Molecular Formula: C20H13N3O4
Molecular Weight: 359.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc3ccccc3n2-c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C20H13N3O4/c24-20(25)14-7-5-13(6-8-14)19-21-17-3-1-2-4-18(17)22(19)15-9-11-16(12-10-15)23(26)27/h1-12H,(H,24,25)
Standard InChI Key: GZPTYLZXUIXHTD-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: 359.34 | Molecular Weight (Monoisotopic): 359.0906 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.26 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 4.50 | CX LogP: 3.96 | CX LogD: 1.55 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.30 |
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):