1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-(1-butyl-2-oxo-4-{3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-1,2-dihydro-1,8-naphthyridin-3-yl)urea dihydrochloride - Moligand™ , Inhibitor of acetyl-CoA acetyltransferase 1, CAS No.A609005, Inhibitor of acetyl-CoA acetyltransferase 1

CAS: A609005 Cat. No.: A609005 PubChem CID: 45263310

GRADE & PURITY Moligand™

Synonyms

compound 26b

Storage

Room temperature

Specifications

Synonyms

compound 26b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of acetyl-CoA acetyltransferase 1

Names and Identifiers

• Canonical Smiles: CCCCn1c(=O)c(NC(=O)Nc2c(cc(cc2C(C)C)N)C(C)C)c(c2c1nccc2)c1cccc(c1)OCCCN1CCCC1.Cl.Cl
• IUPAC Name: 1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-(1-butyl-2-oxo-4-{3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-1,2-dihydro-1,8-naphthyridin-3-yl)urea dihydrochloride
• InChIKey: YRTFLDFDKPFNCJ-UHFFFAOYSA-N
• INCHI: 1S/C38H50N6O3.2ClH/c1-6-7-20-44-36-30(15-11-16-40-36)33(27-13-10-14-29(22-27)47-21-12-19-43-17-8-9-18-43)35(37(44)45)42-38(46)41-34-31(25(2)3)23-28(39)24-32(34)26(4)5;;/h10-11,13-16,22-26H,6-9,12,17-21,39H2,1-5H3,(H2,41,42,46);2*1H
• Isomeric 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)OCCCN5CCCC5.Cl.Cl
• PubChem CID: 45263310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Alkyl aryl ethers Pyridinones N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Ureas Lactams Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds 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 - N-alkylpyrrolidine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrolidine - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Ether - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - Carbonyl group - Primary amine - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

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)

Associated Targets(non-human)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (295 Activities)

Discover Target: Soat1

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

Mechanisms of Action