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ID: ALA3884966
Max Phase: Preclinical
Molecular Formula: C23H19NO2S
Molecular Weight: 373.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CN(Cc2cc3c(-c4ccc5ccccc5c4)cccc3s2)C1
Standard InChI: InChI=1S/C23H19NO2S/c25-23(26)18-12-24(13-18)14-19-11-21-20(6-3-7-22(21)27-19)17-9-8-15-4-1-2-5-16(15)10-17/h1-11,18H,12-14H2,(H,25,26)
Standard InChI Key: RXFIFPXJVCXZCF-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: 373.48 | Molecular Weight (Monoisotopic): 373.1136 | AlogP: 5.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 8.60 | CX LogP: 2.35 | CX LogD: 2.33 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.97 |
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):