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rac-2-(3-(trifluoromethyl)phenylthio)morpholin-3-one
ID: ALA2270629
Chembl Id: CHEMBL2270629
PubChem CID: 10826366
Max Phase: Preclinical
Molecular Formula: C11H10F3NO2S
Molecular Weight: 277.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1NCCOC1Sc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C11H10F3NO2S/c12-11(13,14)7-2-1-3-8(6-7)18-10-9(16)15-4-5-17-10/h1-3,6,10H,4-5H2,(H,15,16)
Standard InChI Key: TZPBEBWPXFUTPV-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: 277.27 | Molecular Weight (Monoisotopic): 277.0384 | AlogP: 2.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -0.95 |
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] |
