ID: ALA2409750

Max Phase: Preclinical

Molecular Formula: C14H18N2O3S

Molecular Weight: 294.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)N=C(NCc2ccccc2)O[C@H]2CCCC[C@H]21

Standard InChI:  InChI=1S/C14H18N2O3S/c17-20(18)13-9-5-4-8-12(13)19-14(16-20)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,16)/t12-,13+/m0/s1

Standard InChI Key:  SWVNQYJGZJIKJL-QWHCGFSZSA-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: 294.38

Molecular Weight (Monoisotopic): 294.1038

AlogP: 1.80

#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: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.45

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