ID: ALA2261965
Chembl Id: CHEMBL2261965
Cas Number: 5605-26-5
PubChem CID: 921844
Max Phase: Preclinical
Molecular Formula: C17H16N2O
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc2ccccc2c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C17H16N2O/c1-2-8-16-18-15-12-7-6-11-14(15)17(20)19(16)13-9-4-3-5-10-13/h3-7,9-12H,2,8H2,1H3
Standard InChI Key: OLCYTOBVAPLNJS-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: 264.33 | Molecular Weight (Monoisotopic): 264.1263 | AlogP: 3.34 | #Rotatable Bonds: 3 |
| 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: 1.46 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.26 |
| 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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