| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612087
Max Phase: Preclinical
Molecular Formula: C24H26N2O5S
Molecular Weight: 454.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C24H26N2O5S/c1-30-21-9-7-20(8-10-21)17-25-24(27)18-31-22-11-13-23(14-12-22)32(28,29)26-16-15-19-5-3-2-4-6-19/h2-14,26H,15-18H2,1H3,(H,25,27)
Standard InChI Key: YKXRJVYDPNWMEQ-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: 454.55 | Molecular Weight (Monoisotopic): 454.1562 | AlogP: 2.91 | #Rotatable Bonds: 11 |
| 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: 10.43 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.36 |
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):