ND-646 | CAS#1434639-57-2 | ACC inhibitor

ND-646
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 406951

CAS#: 1434639-57-2

Description: ND-646 is-an allosteric inhibitor of the ACC enzymes ACC1 and ACC2 that prevents ACC subunit dimerization-to suppress fatty acid synthesis in vitro and in vivo. Chronic ND-646 treatment of xenograft and genetically engineered mouse models of NSCLC inhibited tumor growth. When administered as a single agent or in combination with the standard-of-care drug carboplatin, ND-646 markedly suppressed lung tumor growth in the Kras;Trp53-/- (also known as KRAS p53) and Kras;Stk11-/- (also known as KRAS Lkb1) mouse models of NSCLC. ND-646 had enhanced efficacy when combined with carboplatin, a common component of chemotherapeutic regimens used to treat human NSCLC.

Chemical Structure

ND-646

CAS# 1434639-57-2

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 406951
Name: ND-646
CAS#: 1434639-57-2
Chemical Formula: C28H32N4O7S
Exact Mass: 568.20
Molecular Weight: 568.645
Elemental Analysis: C, 59.14; H, 5.67; N, 9.85; O, 19.69; S, 5.64

Price and Availability

Size	Price	Availability	Quantity
100mg	USD 2450
200mg	USD 3450
500mg	USD 4250
1g	USD 5450
2g	USD 8950
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: ND-646; ND 646; ND646.

IUPAC/Chemical Name: (R)-2-(1-(2-(2-methoxyphenyl)-2-((tetrahydro-2H-pyran-4-yl)oxy)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanamide

InChi Key: HSRWXLIYNCKHRZ-FQEVSTJZSA-N

InChi Code: 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

SMILES Code: CC(C)(N(C(N(C[C@@H](C1=CC=CC=C1OC)OC2CCOCC2)C3=C4C(C)=C(C5=NC=CO5)S3)=O)C4=O)C(N)=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Product Data:

Product Data

Instruction:

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Biological target:	ND-646 is an orally bioavailable and steric inhibitor of acetyl-CoA carboxylase (ACC) with IC50s of 3.5 nM and 4.1 nM for recombinant hACC1 and hACC2, respectively.
In vitro activity:	Finally, 5-(tetradecyloxy)-2-furoic acid (TOFA) (Parker et al., 1977) and ND-646 (Svensson et al., 2016), two inhibitors of acetyl-coenzyme A (CoA) carboxylase 1, the key enzyme involved in fatty acid de novo synthesis, were tested to further validate the role of fatty acid metabolism in SARS-CoV-2 infection. Both qRT-PCR (Figure 6M) and immunostaining (Figures 6N and 6O) confirmed that TOFA or ND-646 blocks SARS-CoV-2 infection in hPSC-AOs. Reference: Cell Rep. 2021 Nov 9;37(6):109920. https://pubmed.ncbi.nlm.nih.gov/34731648/
In vivo activity:	Chronic ND-646 treatment of xenograft and genetically engineered mouse models of NSCLC inhibited tumor growth. When administered as a single agent or in combination with the standard-of-care drug carboplatin, ND-646 markedly suppressed lung tumor growth in the Kras;Trp53-/- (also known as KRAS p53) and Kras;Stk11-/- (also known as KRAS Lkb1) mouse models of NSCLC. Reference: Nat Med. 2016 Oct;22(10):1108-1119. https://pubmed.ncbi.nlm.nih.gov/27643638/

Solubility Data

	Solvent	Max Conc. mg/mL	Max Conc. mM
Solubility
	DMF	30.0	52.76
	DMSO	76.7	134.82
	DMSO:PBS (pH 7.2) (1:4)	0.2	0.35
	Ethanol	60.0	105.51

Preparing Stock Solutions

The following data is based on the product molecular weight 568.65 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:	1. Duan X, Tang X, Nair MS, Zhang T, Qiu Y, Zhang W, Wang P, Huang Y, Xiang J, Wang H, Schwartz RE, Ho DD, Evans T, Chen S. An airway organoid-based screen identifies a role for the HIF1α-glycolysis axis in SARS-CoV-2 infection. Cell Rep. 2021 Nov 9;37(6):109920. doi: 10.1016/j.celrep.2021.109920. Epub 2021 Oct 15. PMID: 34731648; PMCID: PMC8516798. 2. Svensson RU, Parker SJ, Eichner LJ, Kolar MJ, Wallace M, Brun SN, Lombardo PS, Van Nostrand JL, Hutchins A, Vera L, Gerken L, Greenwood J, Bhat S, Harriman G, Westlin WF, Harwood HJ Jr, Saghatelian A, Kapeller R, Metallo CM, Shaw RJ. Inhibition of acetyl-CoA carboxylase suppresses fatty acid synthesis and tumor growth of non-small-cell lung cancer in preclinical models. Nat Med. 2016 Oct;22(10):1108-1119. doi: 10.1038/nm.4181. Epub 2016 Sep 19. PMID: 27643638; PMCID: PMC5053891.
In vitro protocol:	Duan X, Tang X, Nair MS, Zhang T, Qiu Y, Zhang W, Wang P, Huang Y, Xiang J, Wang H, Schwartz RE, Ho DD, Evans T, Chen S. An airway organoid-based screen identifies a role for the HIF1α-glycolysis axis in SARS-CoV-2 infection. Cell Rep. 2021 Nov 9;37(6):109920. doi: 10.1016/j.celrep.2021.109920. Epub 2021 Oct 15. PMID: 34731648; PMCID: PMC8516798.
In vivo protocol:	Svensson RU, Parker SJ, Eichner LJ, Kolar MJ, Wallace M, Brun SN, Lombardo PS, Van Nostrand JL, Hutchins A, Vera L, Gerken L, Greenwood J, Bhat S, Harriman G, Westlin WF, Harwood HJ Jr, Saghatelian A, Kapeller R, Metallo CM, Shaw RJ. Inhibition of acetyl-CoA carboxylase suppresses fatty acid synthesis and tumor growth of non-small-cell lung cancer in preclinical models. Nat Med. 2016 Oct;22(10):1108-1119. doi: 10.1038/nm.4181. Epub 2016 Sep 19. PMID: 27643638; PMCID: PMC5053891.

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1: Svensson RU, Parker SJ, Eichner LJ, Kolar MJ, Wallace M, Brun SN, Lombardo PS,
Van Nostrand JL, Hutchins A, Vera L, Gerken L, Greenwood J, Bhat S, Harriman G,
Westlin WF, Harwood HJ Jr, Saghatelian A, Kapeller R, Metallo CM, Shaw RJ.
Inhibition of acetyl-CoA carboxylase suppresses fatty acid synthesis and tumor
growth of non-small-cell lung cancer in preclinical models. Nat Med. 2016
Oct;22(10):1108-1119. doi: 10.1038/nm.4181. PubMed PMID: 27643638; PubMed Central
PMCID: PMC5053891.

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