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SID14721186
ID: ALA1586984
Chembl Id: CHEMBL1586984
PubChem CID: 2897814
Max Phase: Preclinical
Molecular Formula: C15H14FNO2
Molecular Weight: 259.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(C(=O)Nc1ccc(F)cc1)c1ccccc1
Standard InChI: InChI=1S/C15H14FNO2/c1-19-14(11-5-3-2-4-6-11)15(18)17-13-9-7-12(16)8-10-13/h2-10,14H,1H3,(H,17,18)
Standard InChI Key: ZGEBAJNWJOEVDJ-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 |
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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: 259.28 | Molecular Weight (Monoisotopic): 259.1009 | AlogP: 3.15 | #Rotatable Bonds: 4 |
Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.88 | CX Basic pKa: ┄ | CX LogP: 3.12 | CX LogD: 3.12 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -1.49 |
References
1. PubChem BioAssay data set, |