NB-598 - Moligand™,≥97% , Inhibitor of squalene synthase , CAS No.131060-14-5, Inhibitor of squalene synthase

CAS: 131060-14-5 Cat. No.: N125648 Molecular Weight: 449.67

GRADE & PURITY Moligand™, ≥97%

Synonyms

NB 598; NB598 | KIRGLCXNEVICOG-SOFGYWHQSA-N | EMV | Benzenemethanamine, 3-((3,3'-bithiophen)-5-ylmethoxy)-N-(6,6-dimethyl-2-hepten-4-ynyl)-N-ethyl-, (E)- | (E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NB 598; NB598 | KIRGLCXNEVICOG-SOFGYWHQSA-N | EMV | Benzenemethanamine, 3-((3, 3'-bithiophen)-5-ylmethoxy)-N-(6, 6-dimethyl-2-hepten-4-ynyl)-N-ethyl-, (E)- | (E)-N-ethyl-6, 6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

NB-598 is a potent and competitive inhibitor of squalene epoxidase (SE), and suppresses triglyceride biosynthesis through the farnesol pathway. NB-598 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne

Storage

Protected from light, 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

Inhibitor of squalene synthase

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCN(CC=CC#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3
• IUPAC Name: (E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• InChIKey: KIRGLCXNEVICOG-SOFGYWHQSA-N
• INCHI: 1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
• Isomeric SMILES: CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3
• Molecular Weight: 449.67
• Reaxy-Rn: 50432149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50432149&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Bi- and oligothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Bi- and oligothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Bi- and oligothiophenes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Thiophenes Heteroaromatic compounds Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four 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)

SQLE Tchem Squalene monooxygenase (1 Activities)

Discover Target: SQLE

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

FDFT1 Tchem Squalene synthase (1 Activities)

Discover Target: FDFT1

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

Homo sapiens (32628 Activities)

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

HepG2 (196354 Activities)

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

Associated Targets(non-human)

ERG1 Squalene monooxygenase (20 Activities)

Discover Target: ERG1

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

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 449.700 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 449.185 Da
• Monoisotopic Mass: 449.185 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 628.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1