ID: ALA4096763

Max Phase: Preclinical

Molecular Formula: C9H16N2O4S

Molecular Weight: 248.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC1=N[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@H]2S1

Standard InChI:  InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m0/s1

Standard InChI Key:  PPAIMZHKIXDJRN-WXUMCUSRSA-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: 248.30

Molecular Weight (Monoisotopic): 248.0831

AlogP: -1.49

#Rotatable Bonds: 2

Polar Surface Area: 94.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.79

CX Basic pKa: 7.23

CX LogP: -1.01

CX LogD: -1.24

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.48

Np Likeness Score: 0.73

References

1. Bi Y, Might M, Vankayalapati H, Kuberan B..  (2017)  Repurposing of Proton Pump Inhibitors as first identified small molecule inhibitors of endo-β-N-acetylglucosaminidase (ENGase) for the treatment of NGLY1 deficiency, a rare genetic disease.,  27  (13): [PMID:28512024] [10.1016/j.bmcl.2017.05.010]

Source

Source(1):

• Scientific Literature