| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3621961
Max Phase: Preclinical
Molecular Formula: C22H45O5PS
Molecular Weight: 452.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(O)(O)=S)OC
Standard InChI: InChI=1S/C22H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m1/s1
Standard InChI Key: FEHMGBUAJYEJMW-GMAFFVFYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-7 471 Activities
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 |
|---|
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: 452.64 | Molecular Weight (Monoisotopic): 452.2725 | AlogP: 6.28 | #Rotatable Bonds: 22 |
| Polar Surface Area: 68.15 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.15 | CX Basic pKa: | CX LogP: 7.40 | CX LogD: 4.17 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.11 | Np Likeness Score: 0.97 |
References
| 1. Gonzalez-Gil I, Zian D, Vazquez-Villa H, Ortega-Gutierrez S, Lopez-Rodriguez ML. (2015) The status of the lysophosphatidic acid receptor type 1 (LPA1R), 6 (1): [10.1039/C4MD00333K] |
Source
Source(1):