| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281835
Max Phase: Preclinical
Molecular Formula: C28H33N3O4
Molecular Weight: 475.59
Associated Items:
Representations
Canonical SMILES: CCN1CCCc2ccc(-n3cc(C(=O)N4CCCCC4)c4cc(OC)c(OC)cc4c3=O)cc21
Standard InChI: InChI=1S/C28H33N3O4/c1-4-29-14-8-9-19-10-11-20(15-24(19)29)31-18-23(27(32)30-12-6-5-7-13-30)21-16-25(34-2)26(35-3)17-22(21)28(31)33/h10-11,15-18H,4-9,12-14H2,1-3H3
Standard InChI Key: VIUWAAUICLJGIO-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: | 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: 475.59 | Molecular Weight (Monoisotopic): 475.2471 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -0.94 |
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):