| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288440
Max Phase: Preclinical
Molecular Formula: C24H27ClFNO5
Molecular Weight: 463.93
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC2(C(=O)O)CCCCCC2)cc1OCCc1cc(Cl)ccc1F
Standard InChI: InChI=1S/C24H27ClFNO5/c1-31-20-9-6-17(22(28)27-24(23(29)30)11-4-2-3-5-12-24)15-21(20)32-13-10-16-14-18(25)7-8-19(16)26/h6-9,14-15H,2-5,10-13H2,1H3,(H,27,28)(H,29,30)
Standard InChI Key: JAFHEMMGQAFASO-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 463.93 | Molecular Weight (Monoisotopic): 463.1562 | AlogP: 5.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.29 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.04 |
References
| 1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B.. (2021) Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development., 222 [PMID:34126459] [10.1016/j.ejmech.2021.113574] |
Source
Source(1):