The store will not work correctly when cookies are disabled.
ID: ALA1886358
Max Phase: Preclinical
Molecular Formula: C17H19NO4
Molecular Weight: 301.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12
Standard InChI: InChI=1S/C17H19NO4/c1-3-11-8-16(20)22-14-7-10(2)6-13(17(11)14)21-9-15(19)18-12-4-5-12/h6-8,12H,3-5,9H2,1-2H3,(H,18,19)
Standard InChI Key: PVPTVYCBQCQWGA-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: 301.34 | Molecular Weight (Monoisotopic): 301.1314 | AlogP: 2.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
