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[3-(4-Flurophenyl)oxiran-2-yl](4-methoxyphenyl)methanone
ID: ALA4080441
Chembl Id: CHEMBL4080441
PubChem CID: 137647359
Max Phase: Preclinical
Molecular Formula: C16H13FO3
Molecular Weight: 272.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(C(=O)C2OC2c2ccc(F)cc2)c1
Standard InChI: InChI=1S/C16H13FO3/c1-19-13-4-2-3-11(9-13)14(18)16-15(20-16)10-5-7-12(17)8-6-10/h2-9,15-16H,1H3
Standard InChI Key: DWKWJVMGTDWFLE-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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 272.28 | Molecular Weight (Monoisotopic): 272.0849 | AlogP: 3.16 | #Rotatable Bonds: 4 |
Polar Surface Area: 38.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.17 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -0.39 |
References
1. El-Meligie S, Taher AT, Kamal AM, Youssef A.. (2017) Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds., 126 [PMID:27744186] [10.1016/j.ejmech.2016.09.099] |