N-(n-Butyl)deoxygalactonojirimycin - Moligand™,≥98% , Ceramide glucosyltransferase inhibitor, CAS No.141206-42-0, Ceramide glucosyltransferase inhibitor

CAS: 141206-42-0 Cat. No.: N342956 Molecular Weight: 219.28 EC Number: 813-086-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID60161601 | NCGC00181326-01 | Lucerastat | NBDGJ | NB-DGJ | HY-106392 | N-Bu-DGJ | (2R,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol | 3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3S,4R,5S)- | WHO 9539 | BDBM50312528 | MFCD00269

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N-(n-Butyl)deoxygalactonojirimycin is an extremely potent and selective α-gal A (a-D-galactosidase) inhibitor. Also a selective inhibitior of GlcCer synthesis.

Specifications

Synonyms

DTXSID60161601 | NCGC00181326-01 | Lucerastat | NBDGJ | NB-DGJ | HY-106392 | N-Bu-DGJ | (2R, 3S, 4R, 5S)-1-butyl-2-(hydroxymethyl)piperidine-3, 4, 5-triol | 3, 4, 5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R, 3S, 4R, 5S)- | WHO 9539 | BDBM50312528 | MFCD00269

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Ceramide glucosyltransferase inhibitor

Purity

≥98%

Product Properties

• pKa: pKa: 13.72 (Predicted), pKa: 6.94 (Predicted)
• ALogP: -0.6

Names and Identifiers

• Canonical Smiles: CCCCN1CC(C(C(C1CO)O)O)O
• IUPAC Name: (2R,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
• InChIKey: UQRORFVVSGFNRO-XFWSIPNHSA-N
• 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
• Isomeric SMILES: CCCCN1C[C@@H]([C@H]([C@H]([C@H]1CO)O)O)O
• Molecular Weight: 219.28
• Reaxy-Rn: 1448382
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1448382&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Trialkylamines Secondary alcohols 1,2-aminoalcohols Polyols Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Polyol - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary alcohol - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GBA2 Tchem Non-lysosomal glucosylceramidase (2 Activities)

Discover Target: GBA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SI Tchem Sucrase-isomaltase, intestinal (1 Activities)

Discover Target: SI

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MGAM Tclin Maltase-glucoamylase (654 Activities)

Discover Target: MGAM

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

UGCG Tclin Ceramide glucosyltransferase (308 Activities)

Discover Target: UGCG

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

GLB1 Tchem Beta-galactosidase (339 Activities)

Discover Target: GLB1

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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

GBA2 Tchem Beta-glucosidase (258 Activities)

Discover Target: GBA2

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

SI Tchem Sucrase-isomaltase (84 Activities)

Discover Target: SI

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

AGL Tbio Glycogen debranching enzyme (27 Activities)

Discover Target: AGL

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Methanol (Slightly), Water (Slightly)
• Sensitivity: Hygroscopic
• Refractive Index: n20D1.55 (Predicted)
• Boil Point(°C): ~394.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 123-124° C
• Molecular Weight: 219.280 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 219.147 Da
• Monoisotopic Mass: 219.147 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1