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ID: ALA2409756
Max Phase: Preclinical
Molecular Formula: C17H26N2O4S
Molecular Weight: 354.47
Molecule Type: Small molecule
Associated Items:
ID: ALA2409756
Max Phase: Preclinical
Molecular Formula: C17H26N2O4S
Molecular Weight: 354.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S1(=O)N=C(NC23CC4CC(CC(O)(C4)C2)C3)O[C@H]2CCCC[C@H]21
Standard InChI: InChI=1S/C17H26N2O4S/c20-17-8-11-5-12(9-17)7-16(6-11,10-17)18-15-19-24(21,22)14-4-2-1-3-13(14)23-15/h11-14,20H,1-10H2,(H,18,19)/t11?,12?,13-,14+,16?,17?/m0/s1
Standard InChI Key: AHEKEXPSDHXIPA-GKNBTTNJSA-N
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 354.47 | Molecular Weight (Monoisotopic): 354.1613 | AlogP: 1.69 | #Rotatable Bonds: 1 |
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: 1.19 | CX LogD: 1.19 |
Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.13 |
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] |
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