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ND646 - 98%, high purity , CAS No.1434639-57-2

COA

Grade & Purity:

≥98%

Cas Number: 1434639-57-2
Molecular Weight: 568.64
PubChem CID: 71570560

In stock

Item Number

N413991

Grouped product items
SKU	Size	Availability	Price
N413991-5mg	5mg	3	$99.90
N413991-25mg	25mg	2	$346.90
N413991-50mg	50mg	2	$588.90
N413991-100mg	100mg	1	$999.90

Acetyl-CoA carboxylase Inhibitors

View related series

Acetyl-CoA Carboxylase (19) Acetyl-CoA carboxylase inhibitor (1) Lipid metabolism (1912) Metabolic Enzyme/Protease (4860)

Basic Description

Synonyms	Thieno[2,3-d]pyrimidine-3(2H)-acetamide,1,4-dihydro-1-[(2R)-2-(2-methoxyphenyl)-2-[(tetrahydro-2H-pyran-4-yl)oxy]ethyl]-α,α,5-trimethyl-6-(2-oxazolyl)-2,4-dioxo-
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	ND-646 is an allosteric inhibitor of the ACC (Acetyl-coA carboxylase) enzymes that prevents ACC subunit dimerization to suppress fatty acid synthesis with IC50 of 3.5 nM and 4.1 nM for hACC1 and hACC2, respectively.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Information ND646 ND-646 is an allosteric inhibitor of the ACC (Acetyl-coA carboxylase) enzymes that prevents ACC subunit dimerization to suppress fatty acid synthesis with IC50 of 3.5 nM and 4.1 nM for hACC1 and hACC2, respectively. Targets hACC1 (Cell-free assay); hACC2 (Cell-free assay) 3.5 nM; 4.1 nM In vitro ND-646 inhibits FASyn in vitro and induces apoptosis in NSCLC cells. AMPK phosphorylation sites can be used as a biomarker to monitor ACC engagement by ND-646. In vivo Chronic ND-646 treatment of xenograft and genetically engineered mouse models of NSCLC inhibits tumor growth. When administered as a single agent or in combination with the standard-of-care drug carboplatin, ND-646 markedly suppresses lung tumor growth in the Kras;Trp53−/− (also known as KRAS p53) and Kras;Stk11−/− (also known as KRAS Lkb1) mouse models of NSCLC. Cell Research(from reference) Cell lines：A549 cells Concentrations：7 nM, 21 nM, 62 nM, 185 nM, 555 nM, 1666 nM, 5000 nM Incubation Time：24 hrs

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thienopyrimidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thienopyrimidines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thienopyrimidines
Alternative Parents	Benzylethers Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers Oxanes Vinylogous amides Thiophenes Oxazoles Heteroaromatic compounds Ureas Primary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Thienopyrimidine - Benzylether - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Oxane - Thiophene - Oxazole - Azole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Lactam - Urea - Primary carboxylic acid amide - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors	Not available
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

Names and Identifiers

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-methylpropanamide
INCHI	InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)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,(H2,29,34)/t20-/m0/s1
InChIKey	HSRWXLIYNCKHRZ-FQEVSTJZSA-N
Smiles	CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)N)C5=NC=CO5
Isomeric SMILES	CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)N)C5=NC=CO5
Molecular Weight	568.64
Reaxy-Rn	34820701
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34820701&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
B2421627	Certificate of Analysis	Jan 12, 2024	N413991
B2421630	Certificate of Analysis	Jan 12, 2024	N413991
B2421633	Certificate of Analysis	Jan 12, 2024	N413991
B2421628	Certificate of Analysis	Jan 12, 2024	N413991
B2421629	Certificate of Analysis	Jan 12, 2024	N413991
B2421631	Certificate of Analysis	Jan 12, 2024	N413991
B2421632	Certificate of Analysis	Jan 12, 2024	N413991
B2421634	Certificate of Analysis	Jan 12, 2024	N413991

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 100 mg/mL (175.85 mM); Ethanol: 100 mg/mL (175.85 mM); Water: Insoluble;
Molecular Weight	568.600 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	568.199 Da
Monoisotopic Mass	568.199 Da
Topological Polar Surface Area	166.000 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	948.000
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

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