ID: ALA402605

Max Phase: Preclinical

Molecular Formula: C8H14N2O6

Molecular Weight: 234.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C8H14N2O6/c1-3(12)9-5-7(14)6(13)4(2-11)16-8(5)10-15/h4-7,11,13-15H,2H2,1H3,(H,9,12)/b10-8-/t4-,5-,6-,7-/m1/s1

Standard InChI Key:  NJBKCLCEXIDHDR-OANDGCGGSA-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: 234.21

Molecular Weight (Monoisotopic): 234.0852

AlogP: -2.61

#Rotatable Bonds: 2

Polar Surface Area: 131.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: -3.06

CX LogD: -3.06

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.26

Np Likeness Score: 1.13

References

1. Stubbs KA, Balcewich M, Mark BL, Vocadlo DJ..  (2007)  Small molecule inhibitors of a glycoside hydrolase attenuate inducible AmpC-mediated beta-lactam resistance.,  282  (29): [PMID:17439950] [10.1074/jbc.m700084200]

2. Kiss M, Szabó E, Bocska B, Sinh LT, Fernandes CP, Timári I, Hayes JM, Somsák L, Barna T..  (2021)  Nanomolar inhibition of human OGA by 2-acetamido-2-deoxy-d-glucono-1,5-lactone semicarbazone derivatives.,  223  [PMID:34186233] [10.1016/j.ejmech.2021.113649]

Source

Source(1):

• Scientific Literature