| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA482505
Max Phase: Preclinical
Molecular Formula: C17H33O8P
Molecular Weight: 396.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
Standard InChI: InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
Standard InChI Key: JAXUAGQDLYDLQB-OAHLLOKOSA-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: 396.42 | Molecular Weight (Monoisotopic): 396.1913 | AlogP: 3.49 | #Rotatable Bonds: 16 |
| Polar Surface Area: 119.36 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.32 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 0.43 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.23 | Np Likeness Score: 0.85 |
References
| 1. Fells JI, Tsukahara R, Fujiwara Y, Liu J, Perygin DH, Osborne DA, Tigyi G, Parrill AL.. (2008) Identification of non-lipid LPA3 antagonists by virtual screening., 16 (11): [PMID:18467108] [10.1016/j.bmc.2008.04.035] |
Source
Source(1):