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(2R,3S,4S,5R)-3,4,5-Trihydroxy-2-(2-octylsulfanyl-ethyl)-piperidine hydrochloride

ID: ALA2029773

Chembl Id: CHEMBL2029773

PubChem CID: 57341116

Max Phase: Preclinical

Molecular Formula: C15H32ClNO3S

Molecular Weight: 305.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl

Standard InChI: InChI=1S/C15H31NO3S.ClH/c1-2-3-4-5-6-7-9-20-10-8-12-14(18)15(19)13(17)11-16-12;/h12-19H,2-11H2,1H3;1H/t12-,13-,14+,15+;/m1./s1

Standard InChI Key: CKVUEKONYMDGRB-JMOBQWKXSA-N

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA3 Tbio Beta-glucosidase cytosolic (63 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLB1 Tchem Beta-galactosidase (339 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 305.48	Molecular Weight (Monoisotopic): 305.2025	AlogP: 1.52	#Rotatable Bonds: 10
Polar Surface Area: 72.72	Molecular Species: BASE	HBA: 5	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.93	CX Basic pKa: 8.64	CX LogP: 1.81	CX LogD: 0.55
Aromatic Rings: ┄	Heavy Atoms: 20	QED Weighted: 0.46	Np Likeness Score: 0.92

1. Goddard-Borger ED, Tropak MB, Yonekawa S, Tysoe C, Mahuran DJ, Withers SG.. (2012) Rapid assembly of a library of lipophilic iminosugars via the thiol-ene reaction yields promising pharmacological chaperones for the treatment of Gaucher disease., 55 (6): [PMID:22360565] [10.1021/jm201633y]

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