2,6-Dideoxy-2,6-imino-D-glycero-D-ido-heptono nitrile

ID: ALA3289678

Chembl Id: CHEMBL3289678

PubChem CID: 12852767

Max Phase: Preclinical

Molecular Formula: C7H12N2O4

Molecular Weight: 188.18

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C7H12N2O4/c8-1-3-5(11)7(13)6(12)4(2-10)9-3/h3-7,9-13H,2H2/t3-,4-,5+,6-,7-/m1/s1

Standard InChI Key:  WPLCPOIAQLRTDR-XUUWZHRGSA-N

Associated Targets(Human)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

cbg-1 Beta-glucosidase (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 188.18Molecular Weight (Monoisotopic): 188.0797AlogP: -3.07#Rotatable Bonds: 1
Polar Surface Area: 116.74Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 12.62CX Basic pKa: 3.65CX LogP: -3.14CX LogD: -3.14
Aromatic Rings: Heavy Atoms: 13QED Weighted: 0.30Np Likeness Score: 1.39

References

1. Zoidl M, Müller B, Torvisco A, Tysoe C, Benazza M, Siriwardena A, Withers SG, Wrodnigg TM..  (2014)  Concise synthesis of C-1-cyano-iminosugars via a new Staudinger/aza Wittig/Strecker multicomponent reaction strategy.,  24  (12): [PMID:24803362] [10.1016/j.bmcl.2014.03.069]

Source