| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463875
Max Phase: Preclinical
Molecular Formula: C20H36NO4P
Molecular Weight: 385.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(CC[C@@](N)(CO)CCP(=O)(O)O)cc1
Standard InChI: InChI=1S/C20H36NO4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-22)15-16-26(23,24)25/h9-12,22H,2-8,13-17,21H2,1H3,(H2,23,24,25)/t20-/m0/s1
Standard InChI Key: XDSPSYJWGHPIAZ-FQEVSTJZSA-N
Associated Targets(non-human)
IEC-6 77 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 385.49 | Molecular Weight (Monoisotopic): 385.2382 | AlogP: 3.78 | #Rotatable Bonds: 14 |
| Polar Surface Area: 103.78 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 9.99 | CX LogP: 2.01 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 0.63 |
References
| 1. Marciniak A, Camp SM, Garcia JGN, Polt R.. (2018) An update on sphingosine-1-phosphate receptor 1 modulators., 28 (23-24): [PMID:30409535] [10.1016/j.bmcl.2018.10.042] |
Source
Source(1):