| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA215722
Max Phase: Preclinical
Molecular Formula: C22H41F2O5P
Molecular Weight: 454.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)P(=O)(O)O1
Standard InChI: InChI=1S/C22H41F2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)28-19-20-18-22(23,24)30(26,27)29-20/h20H,2-19H2,1H3,(H,26,27)/t20-/m0/s1
Standard InChI Key: CPQAPUVUTZHEAA-FQEVSTJZSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-7 471 Activities
Lysophosphatidic acid receptor Edg-4 418 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysophosphatidic acid receptor Edg-2 779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 454.54 | Molecular Weight (Monoisotopic): 454.2660 | AlogP: 7.36 | #Rotatable Bonds: 18 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.09 | CX Basic pKa: | CX LogP: 6.75 | CX LogD: 4.44 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.13 | Np Likeness Score: 0.35 |
References
| 1. Xu Y, Jiang G, Tsukahara R, Fujiwara Y, Tigyi G, Prestwich GD.. (2006) Phosphonothioate and fluoromethylene phosphonate analogues of cyclic phosphatidic acid: Novel antagonists of lysophosphatidic acid receptors., 49 (17): [PMID:16913720] [10.1021/jm060351+] |
Source
Source(1):