| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207058
Max Phase: Preclinical
Molecular Formula: C20H19ClFN3O5
Molecular Weight: 435.84
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCF)c(=O)c3ccccc32)cc1Cl
Standard InChI: InChI=1S/C20H19ClFN3O5/c1-29-16-10-17(30-2)14(9-13(16)21)23-18(26)11-25-15-6-4-3-5-12(15)19(27)24(8-7-22)20(25)28/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,26)
Standard InChI Key: BUKJWDQBEHMQSS-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: 435.84 | Molecular Weight (Monoisotopic): 435.0997 | AlogP: 2.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.67 |
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):