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ID: ALA1581466
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CC(=O)NC1CCCc2ccccc21
Standard InChI: InChI=1S/C19H21NO2/c1-22-18-12-5-3-8-15(18)13-19(21)20-17-11-6-9-14-7-2-4-10-16(14)17/h2-5,7-8,10,12,17H,6,9,11,13H2,1H3,(H,20,21)
Standard InChI Key: XAZSCXQLTLPIRJ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
