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ND-654

CAT: 0804-HY-127108Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-127108Size:1 Each
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Description
ND-654 is a highly selective acetyl-CoA carboxylase (ACC) inhibitor (IC50: ACC1=3 nM, ACC2=8 nM) . ND-654 reduces hepatic lipogenesis, decreases neutrophil recruitment and promotes anti-inflammatory M2 macrophage polarization. ND-654 is promising for research of nonalcoholic steatohepatitis and hepatocellular carcinoma[1].
CAS Number
1434641-55-0
UNSPSC
12352005
Target
Acetyl-CoA Carboxylase
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer; Metabolic Disease
Smiles
CC(C)(N(C(N(C[C@H](O[C@H]1CC[C@@H](O)CC1)C2=CC=CC=C2OC)C3=C4C(C)=C(C5=NC=CO5)S3)=O)C4=O)C(O)=O
Molecular Formula
C29H33N3O8S
Molecular Weight
583.65
References & Citations
[1]Lally JSV, et al. Inhibition of Acetyl-CoA Carboxylase by Phosphorylation or the Inhibitor ND-654 Suppresses Lipogenesis and Hepatocellular Carcinoma. Cell Metab. 2019 Jan 8;29 (1) :174-182.e5.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-(1-((R)-2-(((1S,4S)-4-hydroxycyclohexyl)oxy)-2-(2-methoxyphenyl)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoic acid
CAS Number1434641-55-0
PubChem CID71570859
IUPAC Name2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
Molecular FormulaC29H33N3O8S
Molecular Weight583.7
XLogP3.5
Topological Polar Surface Area171
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity976
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCC(CC4)O)C(C)(C)C(=O)O)C5=NC=CO5
InChI
InChI=1S/C29H33N3O8S/c1-16-22-25(34)32(29(2,3)27(35)36)28(37)31(26(22)41-23(16)24-30-13-14-39-24)15-21(19-7-5-6-8-20(19)38-4)40-18-11-9-17(33)10-12-18/h5-8,13-14,17-18,21,33H,9-12,15H2,1-4H3,(H,35,36)/t17?,18?,21-/m0/s1
InChIKey
BPZKKRJVZJRFKV-NGICGMGXSA-N
Chemical Structure
2D Structure
2D structure of 2-(1-((R)-2-(((1S,4S)-4-hydroxycyclohexyl)oxy)-2-(2-methoxyphenyl)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoic acid
CAS: 1434641-55-0
CID: 71570859
Formula: C29H33N3O8S
MW: 583.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.7
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass583.19883619
Monoisotopic Mass583.19883619
Topological Polar Surface Area171 Ų
Heavy Atom Count41
Formal Charge0
Complexity976
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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