| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4064517
Max Phase: Preclinical
Molecular Formula: C25H33N3O5
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(-c2noc(-c3cc(OC)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CO
Standard InChI: InChI=1S/C25H33N3O5/c1-6-16(7-2)21-11-19(12-22(26-21)31-5)25-27-24(28-33-25)18-9-15(4)23(17(8-3)10-18)32-14-20(30)13-29/h9-12,16,20,29-30H,6-8,13-14H2,1-5H3/t20-/m0/s1
Standard InChI Key: RSGHIJYQEOTUNA-FQEVSTJZSA-N
Associated Targets(non-human)
Trachea 249 Activities
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: 455.56 | Molecular Weight (Monoisotopic): 455.2420 | AlogP: 4.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 0.62 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.44 |
References
| 1. Dyckman AJ.. (2017) Modulators of Sphingosine-1-phosphate Pathway Biology: Recent Advances of Sphingosine-1-phosphate Receptor 1 (S1P1) Agonists and Future Perspectives., 60 (13): [PMID:28291340] [10.1021/acs.jmedchem.6b01575] |
Source
Source(1):