| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285576
Max Phase: Preclinical
Molecular Formula: C23H27NO5
Molecular Weight: 397.47
Associated Items:
Representations
Canonical SMILES: CCC1CC1(NC(=O)c1ccc(OC)c(OCCc2cccc(C)c2)c1)C(=O)O
Standard InChI: InChI=1S/C23H27NO5/c1-4-18-14-23(18,22(26)27)24-21(25)17-8-9-19(28-3)20(13-17)29-11-10-16-7-5-6-15(2)12-16/h5-9,12-13,18H,4,10-11,14H2,1-3H3,(H,24,25)(H,26,27)
Standard InChI Key: LLLZFZGVFQLPRF-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: 397.47 | Molecular Weight (Monoisotopic): 397.1889 | AlogP: 3.61 | #Rotatable Bonds: 9 |
| 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: 3.13 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.25 |
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):