ID: ALA313736
Chembl Id: CHEMBL313736
PubChem CID: 44462293
Max Phase: Preclinical
Molecular Formula: C26H19N3O2
Molecular Weight: 405.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1oc(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)n1Cc1ccccc1
Standard InChI: InChI=1S/C26H19N3O2/c30-26-29(16-17-8-2-1-3-9-17)24(20-14-27-22-12-6-4-10-18(20)22)25(31-26)21-15-28-23-13-7-5-11-19(21)23/h1-15,27-28H,16H2
Standard InChI Key: OZKMWUPRUDCIPI-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 405.46 | Molecular Weight (Monoisotopic): 405.1477 | AlogP: 5.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.58 | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 6 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.37 |
| 1. Pereira ER, Sancelme M, Voldoire A, Prudhomme M. (1997) Synthesis and antimicrobial activities of 3-N-substituted-4,5-bis(3-indolyl)oxazol-2-ones, 7 (19): [10.1016/S0960-894X(97)10007-5] |
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