ID: ALA2261964
Chembl Id: CHEMBL2261964
Cas Number: 2385-23-1
PubChem CID: 63378
Max Phase: Preclinical
Molecular Formula: C15H12N2O
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2ccccc2c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C15H12N2O/c1-11-16-14-10-6-5-9-13(14)15(18)17(11)12-7-3-2-4-8-12/h2-10H,1H3
Standard InChI Key: LGNHCOKGKIUFDW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 236.27 | Molecular Weight (Monoisotopic): 236.0950 | AlogP: 2.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.41 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -1.30 |
| 1. Mahindroo N, Ahmed Z, Bhagat A, Lal Bedi K, Kant Khajuria R, Kumar Kapoor V, Lal Dhar K. (2005) Synthesis and Structure-Activity Relationships of Vasicine Analogues as Bronchodilatory Agents, 14 (6): [10.1007/s00044-006-0141-7] |
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