| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207796
Max Phase: Preclinical
Molecular Formula: C26H23N3O6
Molecular Weight: 473.49
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C26H23N3O6/c1-34-18-13-11-17(12-14-18)22(30)15-28-21-9-5-3-7-19(21)25(32)29(26(28)33)16-24(31)27-20-8-4-6-10-23(20)35-2/h3-14H,15-16H2,1-2H3,(H,27,31)
Standard InChI Key: KOPRYHLXNOJZDO-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-5 1593 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: 473.49 | Molecular Weight (Monoisotopic): 473.1587 | AlogP: 2.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.04 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.40 |
References
| 1. Luo Z, Liu H, Yu Y, Gropler RJ, Klein RS, Tu Z.. (2022) Synthesis and evaluation of highly selective quinazoline-2,4-dione ligands for sphingosine-1-phosphate receptor 2., 13 (2.0): [PMID:35308025] [10.1039/d1md00357g] |
Source
Source(1):