| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4078154
Max Phase: Preclinical
Molecular Formula: C24H31N3O5
Molecular Weight: 441.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(-c2noc(-c3cc(CC(C)C)nc(OC)c3)n2)cc(C)c1OC[C@@H](O)CO
Standard InChI: InChI=1S/C24H31N3O5/c1-6-16-9-17(8-15(4)22(16)31-13-20(29)12-28)23-26-24(32-27-23)18-10-19(7-14(2)3)25-21(11-18)30-5/h8-11,14,20,28-29H,6-7,12-13H2,1-5H3/t20-/m0/s1
Standard InChI Key: OKGLQXNZDYVFTE-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: 441.53 | Molecular Weight (Monoisotopic): 441.2264 | AlogP: 3.61 | #Rotatable Bonds: 10 |
| 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: 0.79 | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.64 |
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):