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ID: ALA3211711
Max Phase: Preclinical
Molecular Formula: C19H20N2O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/c1ccccc1)=N\NC(=O)CCc1ccccc1
Standard InChI: InChI=1S/C19H20N2O/c1-16(12-13-17-8-4-2-5-9-17)20-21-19(22)15-14-18-10-6-3-7-11-18/h2-13H,14-15H2,1H3,(H,21,22)/b13-12+,20-16+
Standard InChI Key: WJKFKHGPKXYWII-QHRGAKLKSA-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: 292.38 | Molecular Weight (Monoisotopic): 292.1576 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 2.48 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
