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MedKoo Cat#: 406951 | Name: ND-646
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Description:

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

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
ND-646
CAS#1434639-57-2

Theoretical Analysis

MedKoo Cat#: 406951

Name: ND-646

CAS#: 1434639-57-2

Chemical Formula: C28H32N4O7S

Exact Mass: 568.1992

Molecular Weight: 568.65

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 2,450.00 2 Weeks
200mg USD 3,450.00 2 Weeks
500mg USD 4,250.00 2 Weeks
1g USD 5,450.00 2 Weeks
2g USD 8,950.00 2 Weeks
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Related CAS #
No Data
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
View handling instruction
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/
Solvent mg/mL 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
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

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.

Recalculate based on batch purity %
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.
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.