ID: ALA2409610

Max Phase: Preclinical

Molecular Formula: C15H20N2O4S

Molecular Weight: 324.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)N=C(N[C@@H](CO)c2ccccc2)O[C@H]2CCCC[C@H]21

Standard InChI:  InChI=1S/C15H20N2O4S/c18-10-12(11-6-2-1-3-7-11)16-15-17-22(19,20)14-9-5-4-8-13(14)21-15/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,16,17)/t12-,13-,14+/m0/s1

Standard InChI Key:  SBEVCCCHDHAKND-MELADBBJSA-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: 324.40

Molecular Weight (Monoisotopic): 324.1144

AlogP: 1.34

#Rotatable Bonds: 3

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: 1.58

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.17

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