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ID: ALA3883471
Max Phase: Preclinical
Molecular Formula: C22H20N2O2S
Molecular Weight: 376.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1)C(=O)O
Standard InChI: InChI=1S/C22H20N2O2S/c23-20(22(25)26)13-24-12-17-11-19-18(6-3-7-21(19)27-17)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,20,24H,12-13,23H2,(H,25,26)
Standard InChI Key: VCEDNYUWRYIFLD-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-8 813 Activities
Sphingosine 1-phosphate receptor Edg-6 1041 Activities
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Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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Sphingosine 1-phosphate receptor Edg-5 1593 Activities
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Sphingosine 1-phosphate receptor Edg-3 2543 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: 376.48 | Molecular Weight (Monoisotopic): 376.1245 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.35 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.32 | CX Basic pKa: 9.30 | CX LogP: 1.63 | CX LogD: 1.60 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.57 |
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):