Ibiglustat - Moligand™, ≥98% , Ceramide glucosyltransferase inhibitor, CAS No.1401090-53-6, Ceramide glucosyltransferase inhibitor

CAS: 1401090-53-6 Cat. No.: G173905 Molecular Weight: 389.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-16743 | SCHEMBL12615329 | DB14966 | Ibiglustat | (S)-Quinuclidin-3-yl(2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate | Venglustat (USAN/INN) | GTPL11550 | GZ/SAR402671 | GZ/SAR-402671 | SAR402671 | SAR-402671 | D11633 | EN300-17267 | Ibiglusta

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ibiglustat (Venglustat) is a glucose ceramide synthase (GCS) inhibitor with oral activity that can penetrate the blood-brain barrier. Ibiglustat can be used to study Goecher's disease type 3, Parkinson's disease associated with GBA mutations, Fabry's disease, GM2 gangliosis, and autosomal dominant polycystic kidney disease.

Specifications

Synonyms

HY-16743 | SCHEMBL12615329 | DB14966 | Ibiglustat | (S)-Quinuclidin-3-yl(2-(2-(4-fluorophenyl)thiazol-4-yl)propan-2-yl)carbamate | Venglustat (USAN/INN) | GTPL11550 | GZ/SAR402671 | GZ/SAR-402671 | SAR402671 | SAR-402671 | D11633 | EN300-17267 | Ibiglusta

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

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)OC3CN4CCC3CC4
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
• InChIKey: YFHRCLAKZBDRHN-MRXNPFEDSA-N
• INCHI: 1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
• Isomeric SMILES: CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4
• Molecular Weight: 389.49
• Reaxy-Rn: 27448625
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27448625&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Fluorobenzenes 2,4-disubstituted thiazoles Piperidines Aryl fluorides Heteroaromatic compounds Carbamate esters Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinuclidine - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Azole - Heteroaromatic compound - Carbamic acid ester - Thiazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organofluoride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
• 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)

UGCG Tclin Ceramide glucosyltransferase (0 Activities)

Discover Target: UGCG

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

UGCG Tclin Ceramide glucosyltransferase (308 Activities)

Discover Target: UGCG

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

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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

DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)

Discover Target: DNMT3A

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Discover Target: PRMT1

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 Activities)

Discover Target: DNMT3B

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

EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)

Discover Target: EHMT1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)

Discover Target: PRMT6

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)

Discover Target: DOT1L

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

SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)

Discover Target: SUV39H1

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

KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)

Discover Target: KMT5A

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

SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)

Discover Target: SUV39H2

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

SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)

Discover Target: SMYD2

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

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)

Discover Target: EZH2

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

KMT2B Tbio Histone-lysine N-methyltransferase MLL4 (6 Activities)

Discover Target: KMT2B

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

KMT2C Tbio Histone-lysine N-methyltransferase MLL3 (36 Activities)

Discover Target: KMT2C

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

KMT2D Tbio Histone-lysine N-methyltransferase MLL2 (15 Activities)

Discover Target: KMT2D

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

EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)

Discover Target: EZH1

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

SMYD3 Tchem Histone-lysine N-methyltransferase SMYD3 (260 Activities)

Discover Target: SMYD3

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

KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)

Discover Target: KMT5B

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

NNMT Tchem Nicotinamide N-methyltransferase (469 Activities)

Discover Target: NNMT

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

NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)

Discover Target: NSD2

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

NSD3 Tchem Histone-lysine N-methyltransferase NSD3 (55 Activities)

Discover Target: NSD3

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

SETD2 Tchem Histone-lysine N-methyltransferase SETD2 (119 Activities)

Discover Target: SETD2

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

PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)

Discover Target: PRMT8

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

PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)

Discover Target: PRMT5

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

PRMT7 Tchem Protein arginine N-methyltransferase 7 (86 Activities)

Discover Target: PRMT7

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

PRDM9 Tbio Histone-lysine N-methyltransferase PRDM9 (46 Activities)

Discover Target: PRDM9

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

NSD1 Tbio Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific (52 Activities)

Discover Target: NSD1

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

ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)

Discover Target: ASH1L

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

METTL21A Tbio Protein N-lysine methyltransferase METTL21A (29 Activities)

Discover Target: METTL21A

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

DNMT3B Tchem DNMT3B-DNMT3L complex (25 Activities)

Discover Target: DNMT3B

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

SETD1B Tbio Histone-lysine N-methyltransferase SETD1B (7 Activities)

Discover Target: SETD1B

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

Associated Targets(non-human)

Carm1 Histone-arginine methyltransferase CARM1 (53 Activities)

Discover Target: Carm1

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 389.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 389.157 Da
• Monoisotopic Mass: 389.157 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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