Firsocostat (GS-0976) - Moligand™, 10mM in DMSO , Allosteric modulator of Acetyl-CoA carboxylase 1;Allosteric modulator of Acetyl-CoA carboxylase 2, CAS No.1434635-54-7, Allosteric modulator of Acetyl-CoA carboxylase 1;Allosteric modulator of Acetyl-CoA carboxylase 2

CAS: 1434635-54-7 Cat. No.: F421601 Peso molecular: 569.63

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

FIRSOCOSTAT [WHO-DD] | ND-630; NDI-010976; Firsocostat | FIRSOCOSTAT [INN] | BS-15388 | THIENO(2,3-D)PYRIMIDINE-3(2H)-ACETIC ACID, 1,4-DIHYDRO-1-((2R)-2-(2-METHOXYPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)OXY)ETHYL)-.ALPHA.,.ALPHA.,5-TRIMETHYL-6-(2-OXAZOLYL)-2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Firsocostat (GS-0976) Firsocostat (GS-0976, NDI-010976, ND-630) is a reversible inhibitor of acetyl CoA carboxylase (ACC) with IC50s of 2.1 nM,6.1 nM for hACC1 and hACC2,respectively.

Targets

hACC1 (Cell-free assay); hACC2 (Cell-free assay) 2.1 nM; 6.1 nM

In vitro

When ND-630 and [¹⁴C]acetate were administered to Hep-G2 cells for 4 h, ND-630 inhibited FASyn with EC50 values of 66 nM in cells cultured in medium containing. When ND-630 and[¹⁴C]palmitate were administered to C2C12 cells for 6 h, ND-630 increased both the release of [¹⁴C]O₂ and the production of[¹⁴C]acid-soluble material.

In vivo

When administered chronically to rats with diet-induced obesity, ND-630 reduces hepatic steatosis, improves insulin sensitivity, reduces weight gain without affecting food intake, and favorably affects dyslipidemia.

Specifications

Sinónimos

FIRSOCOSTAT [WHO-DD] | ND-630; NDI-010976; Firsocostat | FIRSOCOSTAT [INN] | BS-15388 | THIENO(2, 3-D)PYRIMIDINE-3(2H)-ACETIC ACID, 1, 4-DIHYDRO-1-((2R)-2-(2-METHOXYPHENYL)-2-((TETRAHYDRO-2H-PYRAN-4-YL)OXY)ETHYL)-.ALPHA., .ALPHA., 5-TRIMETHYL-6-(2-OXAZOLYL)-2

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Firsocostat (GS-0976, NDI-010976, ND-630) is a reversible inhibitor of acetyl CoA carboxylase (ACC) with IC50s of 2.1 nM, 6.1 nM for hACC1 and hACC2, respectively.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of Acetyl-CoA carboxylase 1;Allosteric modulator of Acetyl-CoA carboxylase 2

Propiedades del producto

• ALogP: 2.946
• hba_count: 8
• Enlace rotable: 9

Nombres e identificadores

• Sonrisas canónicas: CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
• IUPAC Name: 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
• INCHI: 1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
• Isómeros SMILES: CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
• Peso molecular: 569.63
• Reaxy-Rn: 23529544
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23529544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Thienopyrimidines Benzylethers Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers Oxanes Vinylogous amides Thiophenes Oxazoles Heteroaromatic compounds Ureas Lactams Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzylether - Thienopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Oxane - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Oxazole - Thiophene - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Oxacycle - Azacycle - Carboxylic acid - Dialkyl ether - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Objetivos asociados (humanos)

ACACB Tchem Acetyl-CoA carboxylase 2 (2 Activities)

Discover Target: ACACB

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

ACACA Tchem Acetyl-CoA carboxylase 1 (3 Activities)

Discover Target: ACACA

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

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 175.552551656338
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 569.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 569.183 Da
• Monoisotopic Mass: 569.183 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 947.000
• 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