| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA191946
Max Phase: Preclinical
Molecular Formula: C22H42FO6P
Molecular Weight: 452.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CC(F)P(=O)(O)O
Standard InChI: InChI=1S/C22H42FO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)29-19-20(24)18-21(23)30(26,27)28/h9-10,20-21,24H,2-8,11-19H2,1H3,(H2,26,27,28)/b10-9+/t20-,21?/m0/s1
Standard InChI Key: YRZFDGAGYVFBGZ-WUFOMUAUSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-7 471 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: 452.54 | Molecular Weight (Monoisotopic): 452.2703 | AlogP: 5.79 | #Rotatable Bonds: 20 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.20 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 2.75 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.09 | Np Likeness Score: 0.68 |
References
| 1. Xu Y, Aoki J, Shimizu K, Umezu-Goto M, Hama K, Takanezawa Y, Yu S, Mills GB, Arai H, Qian L, Prestwich GD.. (2005) Structure-activity relationships of fluorinated lysophosphatidic acid analogues., 48 (9): [PMID:15857137] [10.1021/jm049186t] |
Source
Source(1):