| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3613986
Max Phase: Preclinical
Molecular Formula: C22H22N2O4S
Molecular Weight: 410.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1
Standard InChI: InChI=1S/C22H22N2O4S/c25-22(24-19-9-5-2-6-10-19)17-28-20-11-13-21(14-12-20)29(26,27)23-16-15-18-7-3-1-4-8-18/h1-14,23H,15-17H2,(H,24,25)
Standard InChI Key: NFYQROMAIFABJS-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: 410.50 | Molecular Weight (Monoisotopic): 410.1300 | AlogP: 3.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.57 |
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):