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Firsocostat

CAT: 0804-HY-16901-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16901-01Size:1 mg
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Description
Firsocostat (ND-630; GS-0976; NDI-010976) is an acetyl-CoA carboxylase (ACC) inhibitor; inhibits human ACC1 and ACC2 with IC50 values of 2.1 and 6.1 nM, respectively.
CAS Number
1434635-54-7
Product Name Alternative
ND-630; GS-0976; NDI-010976
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Acetyl-CoA Carboxylase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/ND-630.html
Purity
99.96
Solubility
DMSO : ≥ 50 mg/mL
Smiles
O=C(C(C(C)=C(C1=NC=CO1)S2)=C2N3C[C@H](OC4CCOCC4)C5=C(OC)C=CC=C5)N(C(C)(C)C(O)=O)C3=O
Molecular Formula
C28H31N3O8S
Molecular Weight
569.63
Precautions
H302, H315, H319, H335
References & Citations
[1]Harriman G, et al. Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis, improves insulin sensitivity, and modulates dyslipidemia in rats. Proc Natl Acad Sci U S A. 2016 Mar 29;113 (13) :E1796-805.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

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

Alternative Products

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MBS3845435-01Firsocostat
A21000-50Firsocostat 50mg
A21000-25Firsocostat 25mg
A21000-500Firsocostat 500mg
A21000-100Firsocostat 100mg
A21000-10Firsocostat 10mg
A21000-5Firsocostat 5mg
A21000-2Firsocostat 2mg
A21000-1Firsocostat 1mg
AR-F10121-01Firsocostat-13C-d3

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