| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3885252
Max Phase: Preclinical
Molecular Formula: C23H21NO2S
Molecular Weight: 375.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1)C(=O)O
Standard InChI: InChI=1S/C23H21NO2S/c1-15(23(25)26)13-24-14-19-12-21-20(7-4-8-22(21)27-19)18-10-9-16-5-2-3-6-17(16)11-18/h2-12,15,24H,13-14H2,1H3,(H,25,26)
Standard InChI Key: LRTWIISTUULJCW-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-8 813 Activities
Sphingosine 1-phosphate receptor Edg-6 1041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sphingosine 1-phosphate receptor Edg-1 5806 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sphingosine 1-phosphate receptor Edg-5 1593 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sphingosine 1-phosphate receptor Edg-3 2543 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 375.49 | Molecular Weight (Monoisotopic): 375.1293 | AlogP: 5.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.30 | CX Basic pKa: 9.75 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.66 |
References
| 1. Hur W, Rosen H, Gray NS.. (2017) A benzo[b]thiophene-based selective type 4 S1P receptor agonist., 27 (1): [PMID:27894870] [10.1016/j.bmcl.2016.11.050] |
Source
Source(1):