ID: ALA2260613
Chembl Id: CHEMBL2260613
PubChem CID: 15567606
Max Phase: Preclinical
Molecular Formula: C15H14N2O
Molecular Weight: 238.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(Cc1ccccc1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C15H14N2O/c18-14(10-11-6-2-1-3-7-11)15-16-12-8-4-5-9-13(12)17-15/h1-9,14,18H,10H2,(H,16,17)
Standard InChI Key: GUBATVXKUROIST-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: 238.29 | Molecular Weight (Monoisotopic): 238.1106 | AlogP: 2.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.10 | CX Basic pKa: 4.70 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.64 |
| 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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