| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409612
Max Phase: Preclinical
Molecular Formula: C16H22N2O4S
Molecular Weight: 338.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)N=C(N[C@@H](CCO)c2ccccc2)O[C@H]2CCCC[C@H]21
Standard InChI: InChI=1S/C16H22N2O4S/c19-11-10-13(12-6-2-1-3-7-12)17-16-18-23(20,21)15-9-5-4-8-14(15)22-16/h1-3,6-7,13-15,19H,4-5,8-11H2,(H,17,18)/t13-,14-,15+/m0/s1
Standard InChI Key: KMQNGCXVSPSZTP-SOUVJXGZSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 338.43 | Molecular Weight (Monoisotopic): 338.1300 | AlogP: 1.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: 0.01 |
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):