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ID: ALA3214523
Max Phase: Preclinical
Molecular Formula: C16H18N2O3
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(OCC(=O)N/N=C/c2ccco2)c(C)c1
Standard InChI: InChI=1S/C16H18N2O3/c1-11-7-12(2)16(13(3)8-11)21-10-15(19)18-17-9-14-5-4-6-20-14/h4-9H,10H2,1-3H3,(H,18,19)/b17-9+
Standard InChI Key: CIESUVJYMQWROD-RQZCQDPDSA-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: 286.33 | Molecular Weight (Monoisotopic): 286.1317 | AlogP: 2.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.50 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
