| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275262
Max Phase: Preclinical
Molecular Formula: C26H31NO5
Molecular Weight: 437.54
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC2(C(=O)O)CC3CCC(C3)C2)cc1OCCc1cccc(C)c1
Standard InChI: InChI=1S/C26H31NO5/c1-17-4-3-5-18(12-17)10-11-32-23-14-21(8-9-22(23)31-2)24(28)27-26(25(29)30)15-19-6-7-20(13-19)16-26/h3-5,8-9,12,14,19-20H,6-7,10-11,13,15-16H2,1-2H3,(H,27,28)(H,29,30)
Standard InChI Key: UYOIPPUGPWFDRH-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: 437.54 | Molecular Weight (Monoisotopic): 437.2202 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.27 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -0.43 |
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):