| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3613994
Max Phase: Preclinical
Molecular Formula: C23H21F3N2O5S
Molecular Weight: 494.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1OC(F)(F)F
Standard InChI: InChI=1S/C23H21F3N2O5S/c24-23(25,26)33-21-9-5-4-8-20(21)28-22(29)16-32-18-10-12-19(13-11-18)34(30,31)27-15-14-17-6-2-1-3-7-17/h1-13,27H,14-16H2,(H,28,29)
Standard InChI Key: XLHGMYQRCAHOKD-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine:ceramide cholinephosphotransferase 1 149 Activities
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 |
|---|
Properties
| Molecular Weight: 494.49 | Molecular Weight (Monoisotopic): 494.1123 | AlogP: 4.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.66 |
References
| 1. Li YL, Qi XY, Jiang H, Deng XD, Dong YP, Ding TB, Zhou L, Men P, Chu Y, Wang RX, Jiang XC, Ye DY.. (2015) Discovery, synthesis and biological evaluation of 2-(4-(N-phenethylsulfamoyl)phenoxy)acetamides (SAPAs) as novel sphingomyelin synthase 1 inhibitors., 23 (18): [PMID:26314925] [10.1016/j.bmc.2015.07.060] |
Source
Source(1):