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SID57264609
ID: ALA1514340
Chembl Id: CHEMBL1514340
PubChem CID: 2689697
Max Phase: Preclinical
Molecular Formula: C19H17NO5
Molecular Weight: 339.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OC
Standard InChI: InChI=1S/C19H17NO5/c1-23-17-8-7-12(9-18(17)24-2)19(22)25-11-16(21)14-10-20-15-6-4-3-5-13(14)15/h3-10,20H,11H2,1-2H3
Standard InChI Key: ADHVSMMLXKWZCE-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 |
|---|
Calculated Properties
| Molecular Weight: 339.35 | Molecular Weight (Monoisotopic): 339.1107 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.87 | CX Basic pKa: ┄ | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.54 |
References
| 1. PubChem BioAssay data set, |
