| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA238434
Max Phase: Preclinical
Molecular Formula: C20H33NO
Molecular Weight: 303.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc([C@@H]2CC[C@@](N)(CO)C2)cc1
Standard InChI: InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-20(21,15-19)16-22/h9-12,19,22H,2-8,13-16,21H2,1H3/t19-,20+/m1/s1
Standard InChI Key: BLASFTPNKGQBNF-UXHICEINSA-N
Associated Targets(non-human)
Sphingosine kinase 2 214 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: 303.49 | Molecular Weight (Monoisotopic): 303.2562 | AlogP: 4.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 5.01 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: 0.82 |
References
| 1. Zhu R, Snyder AH, Kharel Y, Schaffter L, Sun Q, Kennedy PC, Lynch KR, Macdonald TL.. (2007) Asymmetric synthesis of conformationally constrained fingolimod analogues--discovery of an orally active sphingosine 1-phosphate receptor type-1 agonist and receptor type-3 antagonist., 50 (25): [PMID:17994678] [10.1021/jm7010172] |
Source
Source(1):