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ID: ALA3214546
Max Phase: Preclinical
Molecular Formula: C16H15NO3
Molecular Weight: 269.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=N/OC(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C16H15NO3/c1-12-7-9-13(10-8-12)16(18)20-17-11-14-5-3-4-6-15(14)19-2/h3-11H,1-2H3/b17-11+
Standard InChI Key: CEACXEGKAABAGA-GZTJUZNOSA-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: 269.30 | Molecular Weight (Monoisotopic): 269.1052 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.39 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
