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ND-646

CAT: 0013-GTR19157818-04Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19157818-04Size:5 mg
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Description
ND-646 is an orally bioavailable and allosteric inhibitor of the ACC enzymes ACC1 and ACC2 (IC50s of 3.5 nM and 4.1 nM for recombinant hACC1 and hACC2, respectively) ND-646-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.
CAS Number
1434639-57-2
Purity
>98% (HPLC)
Solubility
DMSO:95 mg/mL (167.06 mM)
Smiles
COc1ccccc1[C@H] (Cn1c2sc (-c3ncco3) c (C) c2c (=O) n (c1=O) C (C) (C) C (N) =O) OC1CCOCC1
Molecular Formula
C28H32N4O7S
Molecular Weight
568.64
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

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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