ID: ALA1213470

Max Phase: Preclinical

Molecular Formula: C6H12N2O5

Molecular Weight: 192.17

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1

Standard InChI Key:  VBXHGXTYZGYTQG-SQOUGZDYSA-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: 192.17

Molecular Weight (Monoisotopic): 192.0746

AlogP: -3.18

#Rotatable Bonds: 1

Polar Surface Area: 125.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.57

CX Basic pKa: 2.20

CX LogP: -3.35

CX LogD: -3.36

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.19

Np Likeness Score: 1.49

References

1. Tailford LE, Offen WA, Smith NL, Dumon C, Morland C, Gratien J, Heck MP, Stick RV, Blériot Y, Vasella A, Gilbert HJ, Davies GJ..  (2008)  Structural and biochemical evidence for a boat-like transition state in beta-mannosidases.,  4  (5): [PMID:18408714] [10.1038/nchembio.81]

2. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J..  (2015)  From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors.,  23  (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007]

3. Wang J, Wang X, Zhao Y, Ma X, Wan Y, Chen Z, Chen H, Gan H, Li J, Li L, Wang PG, Zhao W.  (2016)  Synthesis and biological evaluation ofd-gluconhydroximo-1,5-lactam and its oxime-substituted derivatives as pharmacological chaperones for the treatment of Gaucher disease,  7  (2): [10.1039/C5MD00501A]

Source

Source(1):

• Scientific Literature