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ND646

CAT: 1568-C13379-02Size: 10 mM / 1 mLDry Ice: NoHazardous: No
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CAT#:1568-C13379-02Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1434639-57-2
SKU
C13379-5mg
Target
Acetyl-CoA carboxylase
Applications
Metabolism
Smiles
COC1=CC=CC=C1C (CN2C (=O) N (C (=O) C3=C2SC (=C3C) C4=NC=CO4) C (C) (C) C (N) =O) OC5CCOCC5
Molecular Formula
C28H32N4O7S
Additionnal Information
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 Conditions
3 years -20°C powder

Chemical Information

2-[1-[(2~{r})-2-(2-Methoxyphenyl)-2-(Oxan-4-Yloxy)ethyl]-5-Methyl-6-(1,3-Oxazol-2-Yl)-2,4-Bis(Oxidanylidene)thieno[2,3-D]pyrimidin-3-Yl]-2-Methyl-Propanamide
CAS Number1434639-57-2
PubChem CID71570560
IUPAC Name2-[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
Molecular FormulaC28H32N4O7S
Molecular Weight568.6
XLogP2.6
Topological Polar Surface Area166
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity948
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
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
Chemical Structure
2D Structure
2D structure of 2-[1-[(2~{r})-2-(2-Methoxyphenyl)-2-(Oxan-4-Yloxy)ethyl]-5-Methyl-6-(1,3-Oxazol-2-Yl)-2,4-Bis(Oxidanylidene)thieno[2,3-D]pyrimidin-3-Yl]-2-Methyl-Propanamide
CAS: 1434639-57-2
CID: 71570560
Formula: C28H32N4O7S
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass568.19917055
Monoisotopic Mass568.19917055
Topological Polar Surface Area166 Ų
Heavy Atom Count40
Formal Charge0
Complexity948
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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CatalogName
S8377-5mgND646

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