LUCERASTAT

/static/temp/default.svg

Search structure


Synonyms	ACT-434964 Lucerastat N-N-Butyl Deoxygalactonojirimycin
Status
Molecule Category	UNKNOWN
UNII	GVS3YDM418
EPA CompTox	DTXSID60161601


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UQRORFVVSGFNRO-XFWSIPNHSA-N
Smiles	CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChI	InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9+,10-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H21NO4
Molecular Weight	219.28
AlogP	-1.45
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	84.16
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	15.0

Bioactivity

Mechanism of Action	Action	Reference
Ceramide glucosyltransferase inhibitor	INHIBITOR	PubMed Other


Protein: Ceramide glucosyltransferase Description: Ceramide glucosyltransferase Organism : Homo sapiens Q16739 ENSG00000148154

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	10000	-	-	-
Enzyme Transferase	-	10000-10000	-	-	-
Enzyme	-	10000-10000	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of sucrase by HPLC	None	460.0 nM
Inhibition of GBA2 by HPLC	None	300.0 nM
Inhibition of GBA2 (unknown origin)	Homo sapiens	300.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1086997
DrugBank	DB14872
FDA SRS	GVS3YDM418
PubChem	501391
SureChEMBL	SCHEMBL6821044
ZINC	ZINC000013719785

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).