| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3765391
Max Phase: Preclinical
Molecular Formula: C26H31NO2
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N=C2C=CC(=O)C=C2)C(C)(C)CCC1
Standard InChI: InChI=1S/C26H31NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18H,7,10,17H2,1-5H3/b9-6+,16-11+,19-8+,20-18+
Standard InChI Key: YHLYZJTZCOIRDF-FXILSDISSA-N
Associated Targets(Human)
Sphingolipid delta(4)-desaturase DES1 28 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: 389.54 | Molecular Weight (Monoisotopic): 389.2355 | AlogP: 6.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 1.47 |
References
| 1. Aurelio L, Scullino CV, Pitman MR, Sexton A, Oliver V, Davies L, Rebello RJ, Furic L, Creek DJ, Pitson SM, Flynn BL.. (2016) From Sphingosine Kinase to Dihydroceramide Desaturase: A Structure-Activity Relationship (SAR) Study of the Enzyme Inhibitory and Anticancer Activity of 4-((4-(4-Chlorophenyl)thiazol-2-yl)amino)phenol (SKI-II)., 59 (3): [PMID:26780304] [10.1021/acs.jmedchem.5b01439] |
Source
Source(1):