ID: ALA2260614
Chembl Id: CHEMBL2260614
PubChem CID: 76330123
Max Phase: Preclinical
Molecular Formula: C17H18N2O3
Molecular Weight: 298.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC(O)c2nc3ccccc3[nH]2)cc1OC
Standard InChI: InChI=1S/C17H18N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14(20)17-18-12-5-3-4-6-13(12)19-17/h3-8,10,14,20H,9H2,1-2H3,(H,18,19)
Standard InChI Key: LNMSHRDMBMJEMJ-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: 298.34 | Molecular Weight (Monoisotopic): 298.1317 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.10 | CX Basic pKa: 4.70 | CX LogP: 2.48 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.44 |
| 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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