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SID3714361
ID: ALA1424829
Chembl Id: CHEMBL1424829
PubChem CID: 532723
Max Phase: Preclinical
Molecular Formula: C15H10O3
Molecular Weight: 238.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Oc1ccc2ccccc2c1)c1ccco1
Standard InChI: InChI=1S/C15H10O3/c16-15(14-6-3-9-17-14)18-13-8-7-11-4-1-2-5-12(11)10-13/h1-10H
Standard InChI Key: DDSZKPNUXDONMN-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: 238.24 | Molecular Weight (Monoisotopic): 238.0630 | AlogP: 3.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
