| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3621958
Max Phase: Preclinical
Molecular Formula: C21H42NO5P
Molecular Weight: 419.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)COP(=O)(O)O
Standard InChI: InChI=1S/C21H42NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-20(2)19-27-28(24,25)26/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H2,24,25,26)/b11-10-/t20-/m1/s1
Standard InChI Key: ZKHUPQDOUPORJL-JPMGXVIASA-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 |
|---|
Properties
| Molecular Weight: 419.54 | Molecular Weight (Monoisotopic): 419.2801 | AlogP: 5.64 | #Rotatable Bonds: 19 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.61 | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 2.60 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.14 | Np Likeness Score: 0.48 |
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):