ID: ALA2143881
Chembl Id: CHEMBL2143881
Cas Number: 18357-38-5
PubChem CID: 282189
Max Phase: Preclinical
Molecular Formula: C17H12O2
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c(-c2ccccc2)cocc1-c1ccccc1
Standard InChI: InChI=1S/C17H12O2/c18-17-15(13-7-3-1-4-8-13)11-19-12-16(17)14-9-5-2-6-10-14/h1-12H
Standard InChI Key: JOTAMMMRYKLWBB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 248.28 | Molecular Weight (Monoisotopic): 248.0837 | AlogP: 3.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.21 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 0.37 |
| 1. PubChem BioAssay data set, |
Source(1):
