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ID: ALA1582702
Max Phase: Preclinical
Molecular Formula: C13H10O5
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(OC(=O)c2ccco2)cc1
Standard InChI: InChI=1S/C13H10O5/c1-16-12(14)9-4-6-10(7-5-9)18-13(15)11-3-2-8-17-11/h2-8H,1H3
Standard InChI Key: RMSISLCXWKNXQM-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: 246.22 | Molecular Weight (Monoisotopic): 246.0528 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
