ID: ALA2261963
Chembl Id: CHEMBL2261963
PubChem CID: 76312165
Max Phase: Preclinical
Molecular Formula: C15H18N2O
Molecular Weight: 242.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CC(c2ccccc2)N=C2CCCCCN12
Standard InChI: InChI=1S/C15H18N2O/c18-15-11-13(12-7-3-1-4-8-12)16-14-9-5-2-6-10-17(14)15/h1,3-4,7-8,13H,2,5-6,9-11H2
Standard InChI Key: OZZJOAHSJVVIKF-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: 242.32 | Molecular Weight (Monoisotopic): 242.1419 | AlogP: 2.93 | #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: 5.91 | CX LogP: 2.26 | CX LogD: 2.24 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.61 |
| 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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