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ID: ALA3883805
Max Phase: Preclinical
Molecular Formula: C27H21NO2S
Molecular Weight: 423.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CNCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)cc1
Standard InChI: InChI=1S/C27H21NO2S/c29-27(30)20-10-8-18(9-11-20)16-28-17-24-15-23-6-3-7-25(26(23)31-24)22-13-12-19-4-1-2-5-21(19)14-22/h1-15,28H,16-17H2,(H,29,30)
Standard InChI Key: JUYVBCATYWASPM-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: 423.54 | Molecular Weight (Monoisotopic): 423.1293 | AlogP: 6.71 | #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: 3.81 | CX Basic pKa: 8.66 | CX LogP: 4.09 | CX LogD: 4.07 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.63 |
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):