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(1S,2R,3S,4R,5R,6S)-5-methoxy-6-(nonylamino)cyclohexane-1,2,3,4-tetraol hydrochloride

ID: ALA2164228

Chembl Id: CHEMBL2164228

PubChem CID: 57522151

Max Phase: Preclinical

Molecular Formula: C16H34ClNO5

Molecular Weight: 319.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl

Standard InChI:  InChI=1S/C16H33NO5.ClH/c1-3-4-5-6-7-8-9-10-17-11-12(18)13(19)14(20)15(21)16(11)22-2;/h11-21H,3-10H2,1-2H3;1H/t11-,12-,13+,14-,15+,16+;/m0./s1

Standard InChI Key:  KWGFZVCHMVQCCM-QDDAAPFESA-N

Associated Targets(Human)

GLA Tclin Alpha-galactosidase A (5444 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Tchem Beta-galactosidase (339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Alpha-galactosidase (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gba2 Non-lysosomal glucosylceramidase (15 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

Calculated Properties

Molecular Weight: 319.44Molecular Weight (Monoisotopic): 319.2359AlogP: 0.17#Rotatable Bonds: 10
Polar Surface Area: 102.18Molecular Species: BASEHBA: 6HBD: 5
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 12.55CX Basic pKa: 8.53CX LogP: 0.73CX LogD: -0.43
Aromatic Rings: Heavy Atoms: 22QED Weighted: 0.37Np Likeness Score: 1.06

References

1. Trapero A, González-Bulnes P, Butters TD, Llebaria A..  (2012)  Potent aminocyclitol glucocerebrosidase inhibitors are subnanomolar pharmacological chaperones for treating gaucher disease.,  55  (9): [PMID:22512696] [10.1021/jm300342q]

Source