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ID: ALA2409730
Max Phase: Preclinical
Molecular Formula: C13H22N2O3S
Molecular Weight: 286.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21
Standard InChI: InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1
Standard InChI Key: ZMDVQNCMHSXAPA-NWDGAFQWSA-N
Associated Targets(Human)
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
Liver microsomes 16955 Activities
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Associated Targets(non-human)
11-beta-hydroxysteroid dehydrogenase 1 202 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 286.40 | Molecular Weight (Monoisotopic): 286.1351 | AlogP: 1.94 | #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: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.26 |
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] |
| 2. 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):