ID: ALA2409751

Max Phase: Preclinical

Molecular Formula: C15H24N2O3S

Molecular Weight: 312.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=S1(=O)N=C(NC23CCCC2CCC3)O[C@H]2CCCC[C@H]21

Standard InChI:  InChI=1S/C15H24N2O3S/c18-21(19)13-8-2-1-7-12(13)20-14(17-21)16-15-9-3-5-11(15)6-4-10-15/h11-13H,1-10H2,(H,16,17)/t11?,12-,13+,15?/m0/s1

Standard InChI Key:  BYNOPQLWDDZIKL-SBEAFCBVSA-N

Associated Targets(Human)

11-beta-hydroxysteroid dehydrogenase 1 5910 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

11-beta-hydroxysteroid dehydrogenase 1 1542 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 312.44Molecular Weight (Monoisotopic): 312.1508AlogP: 2.33#Rotatable Bonds: 1
Polar Surface Area: 67.76Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.54CX LogD: 2.54
Aromatic Rings: 0Heavy Atoms: 21QED Weighted: 0.81Np Likeness Score: 0.42

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