ID: ALA2260617
Chembl Id: CHEMBL2260617
PubChem CID: 76330125
Max Phase: Preclinical
Molecular Formula: C15H13NO2
Molecular Weight: 239.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(Cc1ccccc1)c1nc2ccccc2o1
Standard InChI: InChI=1S/C15H13NO2/c17-13(10-11-6-2-1-3-7-11)15-16-12-8-4-5-9-14(12)18-15/h1-9,13,17H,10H2
Standard InChI Key: HJVDFQQZXWNZQV-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: 239.27 | Molecular Weight (Monoisotopic): 239.0946 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.70 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -0.48 |
| 1. Giorgioni G, Accorroni B, Di Stefano A, Marucci G, Siniscalchi A, Claudi F. (2005) Benzimidazole, Benzoxazole and Benzothiazole Derivatives as 5HT2B Receptor Ligands. Synthesis and Preliminary Pharmacological Evaluation, 14 (2): [10.1007/s00044-005-0125-z] |
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