ID: ALA2261962
Chembl Id: CHEMBL2261962
PubChem CID: 76308494
Max Phase: Preclinical
Molecular Formula: C14H16N2O
Molecular Weight: 228.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CC(c2ccccc2)N=C2CCCCN12
Standard InChI: InChI=1S/C14H16N2O/c17-14-10-12(11-6-2-1-3-7-11)15-13-8-4-5-9-16(13)14/h1-3,6-7,12H,4-5,8-10H2
Standard InChI Key: OMCXJVGJPRMKTQ-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: 228.29 | Molecular Weight (Monoisotopic): 228.1263 | AlogP: 2.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.86 | CX LogP: 1.81 | CX LogD: 1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: -0.62 |
| 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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