SMP-797 - Moligand™ , Inhibitor of acetyl-CoA acetyltransferase 1, CAS No.259224-95-8, Inhibitor of acetyl-CoA acetyltransferase 1

CAS: 259224-95-8 Cat. No.: S613635 PubChem CID: 9938311

GRADE & PURITY Moligand™

Synonyms

N-[1-butyl-4-[3-[3-(hydroxy)propoxy]phenyl]-1,2-dihydro-2-oxo-1,8-naphthyridin-3-yl]-N'-[2,6-diisopropyl-4-aminophenyl]urea | 1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-{1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl}urea | S

Storage

Room temperature

Specifications

Sinonimi

N-[1-butyl-4-[3-[3-(hydroxy)propoxy]phenyl]-1,2-dihydro-2-oxo-1,8-naphthyridin-3-yl]-N'-[2,6-diisopropyl-4-aminophenyl]urea | 1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-{1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl}urea | S

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of acetyl-CoA acetyltransferase 1

Nomi e identificatori

• Sorrisi canonici: CCCCn1c(=O)c(NC(=O)Nc2c(cc(cc2C(C)C)N)C(C)C)c(c2c1nccc2)c1cccc(c1)OCCCO
• IUPAC Name: 1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-{1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl}urea
• InChIKey: HNRUUMLUBDTZHX-UHFFFAOYSA-N
• INCHI: 1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42)
• Isomeri SMILES: CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=C(C=C3C(C)C)N)C(C)C)C4=CC(=CC=C4)OCCCO
• PubChem CID: 9938311

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: N-phenylureas Naphthyridines Cumenes Phenylpropanes Aniline and substituted anilines Phenoxy compounds Phenol ethers Pyridinones Alkyl aryl ethers Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - N-phenylurea - Naphthyridine - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Pyridinone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Urea - Lactam - Azacycle - Ether - Primary amine - Organonitrogen compound - Organic oxygen compound - Alcohol - Organooxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Primary alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Obiettivi associati (umani)

ACAT1 Tchem Acetyl-CoA acetyltransferase, mitochondrial (1 Activities)

Discover Target: ACAT1

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

Proprietà chimiche e fisiche

• Peso molecolare: 585.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 585.332 Da
• Monoisotopic Mass: 585.332 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 937.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 259224-95-8. InChIKey HNRUUMLUBDTZHX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.