| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975225
Max Phase: Preclinical
Molecular Formula: C31H34FNO5
Molecular Weight: 519.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OC1CCC(C(=O)N(CCCc2cccc(F)c2)Cc2ccc(C(=O)O)cc2)CC1
Standard InChI: InChI=1S/C31H34FNO5/c1-37-28-9-2-3-10-29(28)38-27-17-15-24(16-18-27)30(34)33(19-5-7-22-6-4-8-26(32)20-22)21-23-11-13-25(14-12-23)31(35)36/h2-4,6,8-14,20,24,27H,5,7,15-19,21H2,1H3,(H,35,36)
Standard InChI Key: UBQWZKKHKXFYKG-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor 5 213 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: 519.61 | Molecular Weight (Monoisotopic): 519.2421 | AlogP: 6.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -0.82 |
References
| 1. (2016) Compounds, |
Source
Source(1):