ID: ALA2260612
Chembl Id: CHEMBL2260612
PubChem CID: 11601610
Max Phase: Preclinical
Molecular Formula: C17H18N2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCc2nc3ccccc3[nH]2)cc1OC
Standard InChI: InChI=1S/C17H18N2O2/c1-20-15-9-7-12(11-16(15)21-2)8-10-17-18-13-5-3-4-6-14(13)19-17/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)
Standard InChI Key: IPSNPGWOTDZELC-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: 282.34 | Molecular Weight (Monoisotopic): 282.1368 | AlogP: 3.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.56 | CX Basic pKa: 6.19 | CX LogP: 3.35 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.80 |
| 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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