| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3621957
Max Phase: Preclinical
Molecular Formula: C21H43N2O5P
Molecular Weight: 434.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O
Standard InChI: InChI=1S/C21H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(18-22)19-28-29(25,26)27/h9-10,20H,2-8,11-19,22H2,1H3,(H,23,24)(H2,25,26,27)/b10-9-/t20-/m1/s1
Standard InChI Key: PCWJRPGQHNDFDW-GDCKJWNLSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-7 471 Activities
Associated Targets(non-human)
Lysophosphatidic acid receptor 1 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 434.56 | Molecular Weight (Monoisotopic): 434.2910 | AlogP: 4.58 | #Rotatable Bonds: 20 |
| Polar Surface Area: 121.88 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.56 | CX Basic pKa: 9.12 | CX LogP: 3.64 | CX LogD: 2.77 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.13 | Np Likeness Score: 0.62 |
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):