| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3800336
Max Phase: Preclinical
Molecular Formula: C27H36N4O6
Molecular Weight: 512.61
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)CNC(=O)CO
Standard InChI: InChI=1S/C27H36N4O6/c1-6-17(7-2)22-11-20(12-24(29-22)35-5)27-30-26(31-37-27)19-9-16(4)25(18(8-3)10-19)36-15-21(33)13-28-23(34)14-32/h9-12,17,21,32-33H,6-8,13-15H2,1-5H3,(H,28,34)/t21-/m0/s1
Standard InChI Key: WIAYBOGKYOFFEX-NRFANRHFSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-3 2543 Activities
Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Plasma 10718 Activities
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Trachea 249 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 512.61 | Molecular Weight (Monoisotopic): 512.2635 | AlogP: 3.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 1.62 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -0.66 |
References
| 1. Bolli MH, Lescop C, Birker M, de Kanter R, Hess P, Kohl C, Nayler O, Rey M, Sieber P, Velker J, Weller T, Steiner B.. (2016) Novel S1P1 receptor agonists - Part 5: From amino-to alkoxy-pyridines., 115 [PMID:27027817] [10.1016/j.ejmech.2016.03.020] |
| 2. 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):