ID: ALA232698

Max Phase: Preclinical

Molecular Formula: C8H12N2O6S

Molecular Weight: 264.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)NC12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

Standard InChI:  InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8?/m1/s1

Standard InChI Key:  OEWLGQKSTDZKFN-AVWSVMPJSA-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: 264.26

Molecular Weight (Monoisotopic): 264.0416

AlogP: -3.84

#Rotatable Bonds: 1

Polar Surface Area: 131.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: -2.44

CX LogD: -2.44

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.27

Np Likeness Score: 1.81

References

1. Juhász L, Docsa T, Brunyászki A, Gergely P, Antus S..  (2007)  Synthesis and glycogen phosphorylase inhibitor activity of 2,3-dihydrobenzo[1,4]dioxin derivatives.,  15  (12): [PMID:17451960] [10.1016/j.bmc.2007.03.084]

2. Bokor E, Docsa T, Gergely P, Somsák L..  (2013)  C-Glucopyranosyl-1,2,4-triazoles As New Potent Inhibitors of Glycogen Phosphorylase.,  4  (7): [PMID:24900719] [10.1021/ml4001529]

3. Kun S, Bokor É, Varga G, Szőcs B, Páhi A, Czifrák K, Tóth M, Juhász L, Docsa T, Gergely P, Somsák L..  (2014)  New synthesis of 3-(β-D-glucopyranosyl)-5-substituted-1,2,4-triazoles, nanomolar inhibitors of glycogen phosphorylase.,  76  [PMID:24608000] [10.1016/j.ejmech.2014.02.041]

Source

Source(1):

• Scientific Literature