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ID: ALA3214520
Max Phase: Preclinical
Molecular Formula: C14H15NO2
Molecular Weight: 229.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O/N=C1\CCCc2ccccc21)C1CC1
Standard InChI: InChI=1S/C14H15NO2/c16-14(11-8-9-11)17-15-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11H,3,5,7-9H2/b15-13+
Standard InChI Key: YWOVITDCRASAHU-FYWRMAATSA-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: 229.28 | Molecular Weight (Monoisotopic): 229.1103 | AlogP: 2.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.66 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
