ID: ALA2409743

Max Phase: Preclinical

Molecular Formula: C15H26N2O3S

Molecular Weight: 314.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)N=C(NC2CCCCCCC2)O[C@H]2CCCC[C@H]21

Standard InChI:  InChI=1S/C15H26N2O3S/c18-21(19)14-11-7-6-10-13(14)20-15(17-21)16-12-8-4-2-1-3-5-9-12/h12-14H,1-11H2,(H,16,17)/t13-,14+/m0/s1

Standard InChI Key:  LBVPWYZJHJHYOJ-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: 314.45

Molecular Weight (Monoisotopic): 314.1664

AlogP: 2.72

#Rotatable Bonds: 1

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: 3.17

CX LogD: 3.17

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.23

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