ID: ALA2409608

Max Phase: Preclinical

Molecular Formula: C16H22N2O3S

Molecular Weight: 322.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(NC1=NS(=O)(=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1

Standard InChI:  InChI=1S/C16H22N2O3S/c1-16(2,12-8-4-3-5-9-12)17-15-18-22(19,20)14-11-7-6-10-13(14)21-15/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,17,18)/t13-,14+/m0/s1

Standard InChI Key:  ZRXZBIAUUKTHTC-UONOGXRCSA-N

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

Properties

Molecular Weight: 322.43

Molecular Weight (Monoisotopic): 322.1351

AlogP: 2.54

#Rotatable Bonds: 2

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: 2.90

CX LogD: 2.90

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.48

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):

• Scientific Literature