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SID87335702
ID: ALA1701139
Chembl Id: CHEMBL1701139
Cas Number: 596-29-2
PubChem CID: 237296
Max Phase: Preclinical
Molecular Formula: C20H14O2
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C20H14O2/c21-19-17-13-7-8-14-18(17)20(22-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H
Standard InChI Key: WUBNJKMFYXGQDB-UHFFFAOYSA-N
Associated Targets(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: 286.33 | Molecular Weight (Monoisotopic): 286.0994 | AlogP: 4.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: 0.20 |
References
| 1. PubChem BioAssay data set, |
