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ID: ALA3883456
Max Phase: Preclinical
Molecular Formula: C22H19NO2S
Molecular Weight: 361.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
Standard InChI: InChI=1S/C22H19NO2S/c24-21(25)10-11-23-14-19-13-18-6-3-7-20(22(18)26-19)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,12-13,23H,10-11,14H2,(H,24,25)
Standard InChI Key: YKMVULOFOTWSES-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: 361.47 | Molecular Weight (Monoisotopic): 361.1136 | AlogP: 5.29 | #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: 4.31 | CX Basic pKa: 9.57 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -0.52 |
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):