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ID: ALA1735225
Max Phase: Preclinical
Molecular Formula: C16H22O4
Molecular Weight: 278.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(C/C=C\C(=O)[C@H](C)OCc1ccccc1)OC
Standard InChI: InChI=1S/C16H22O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,16H,11-12H2,1-3H3/b10-7-/t13-/m0/s1
Standard InChI Key: MJRCIFPARVXQPC-SZNGSJQDSA-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: 278.35 | Molecular Weight (Monoisotopic): 278.1518 | AlogP: 2.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 44.76 | 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: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 0.23 |
References
| 1. PubChem BioAssay data set, |
