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rac-4-methyl-2-(3-(trifluoromethyl)benzyl)morpholin-3-one
ID: ALA2270626
Chembl Id: CHEMBL2270626
PubChem CID: 10730942
Max Phase: Preclinical
Molecular Formula: C13H14F3NO2
Molecular Weight: 273.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCOC(Cc2cccc(C(F)(F)F)c2)C1=O
Standard InChI: InChI=1S/C13H14F3NO2/c1-17-5-6-19-11(12(17)18)8-9-3-2-4-10(7-9)13(14,15)16/h2-4,7,11H,5-6,8H2,1H3
Standard InChI Key: XQCRMYAQKALQIN-UHFFFAOYSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 273.25 | Molecular Weight (Monoisotopic): 273.0977 | AlogP: 2.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.79 |
References
| 1. Sandmann G, Mitchell G.. (2001) In vitro inhibition studies of phytoene desaturase by bleaching ketomorpholine derivatives., 49 (1): [PMID:11305250] [10.1021/jf0010432] |
