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ND-630 Inhibitor

CAT: 0421-27071-2Size: 5 mgDry Ice: NoHazardous: No
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Description
ND-630 (NDI 010976) is a highly specific, reversible inhibitor of ACC1 (IC50 = 2 nM) and ACC2 (IC50 = 6 nM) . ND-630 interacts within the ACC phosphopeptide acceptor and dimerization site to prevent dimerization of ACC. Because the dimerization site is not conserved among other mammalian carboxylases, ND-630 lacks the ability to inhibit other mechanistically-related enzymes. In rats with diet-induced obesity, ND-630 reduced hepatic steatosis, improved insulin sensitivity, and reduced weight gain, suggesting ACC inhibition may be useful in treating metabolic disorders, including type 2 diabetes mellitus, and fatty liver disease.
CAS Number
1434635-54-7
Molecular Formula
C28H31N3O8S
Shipping Conditions
Room Temperature
Storage Conditions
Store at -20°C for up to a year. Dissolve in anhydrous DMSO and store DMSO stock solutions at 4°C for a couple of days or store stock solutions at -20°C in aliquots for up to a month. Avoid freeze/thaw cycles of solutions.
Calculated Molecular Weight
569.63

Chemical Information

Firsocostat

Firsocostat is under investigation in clinical trial NCT02781584 (Safety, Tolerability, and Efficacy of Selonsertib, Firsocostat, and Cilofexor in Adults With Nonalcoholic Steatohepatitis (NASH)).

CAS Number1434635-54-7
PubChem CID71528744
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-methylpropanoic acid
Molecular FormulaC28H31N3O8S
Molecular Weight569.6
XLogP3.2
Topological Polar Surface Area160
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity947
SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
InChI
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)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,(H,33,34)/t20-/m0/s1
InChIKey
ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Firsocostat
CAS: 1434635-54-7
CID: 71528744
Formula: C28H31N3O8S
MW: 569.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.6
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass569.18318613
Monoisotopic Mass569.18318613
Topological Polar Surface Area160 Ų
Heavy Atom Count40
Formal Charge0
Complexity947
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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