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ID: ALA2409607
Max Phase: Preclinical
Molecular Formula: C16H24N2O3S
Molecular Weight: 324.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)N=C(NC23CC4CC(CC2C4)C3)O[C@H]2CCCC[C@H]21
Standard InChI: InChI=1S/C16H24N2O3S/c19-22(20)14-4-2-1-3-13(14)21-15(18-22)17-16-8-10-5-11(9-16)7-12(16)6-10/h10-14H,1-9H2,(H,17,18)/t10?,11?,12?,13-,14+,16?/m0/s1
Standard InChI Key: JIYNZBBFPKEXSA-RGCZZKDASA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
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Associated Targets(non-human)
11-beta-hydroxysteroid dehydrogenase 1 1542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 324.45 | Molecular Weight (Monoisotopic): 324.1508 | AlogP: 2.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 0.17 |
References
| 1. Böhme T, Engel CK, Farjot G, Güssregen S, Haack T, Tschank G, Ritter K.. (2013) 1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11ß-HSD1 inhibitors for the treatment of diabetes., 23 (16): [PMID:23845218] [10.1016/j.bmcl.2013.05.102] |
Source
Source(1):