ID: ALA1734035
Chembl Id: CHEMBL1734035
Cas Number: 7402-06-4
PubChem CID: 244180
Max Phase: Preclinical
Molecular Formula: C17H14O
Molecular Weight: 234.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CC(c2ccccc2)=C(c2ccccc2)C1
Standard InChI: InChI=1S/C17H14O/c18-15-11-16(13-7-3-1-4-8-13)17(12-15)14-9-5-2-6-10-14/h1-10H,11-12H2
Standard InChI Key: MQUNFFXYECDJOU-UHFFFAOYSA-N
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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: 234.30 | Molecular Weight (Monoisotopic): 234.1045 | AlogP: 3.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: 0.35 |
| 1. PubChem BioAssay data set, |
Source(1):
