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NDI-091143

CAT: 0804-HY-127111-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-127111-01Size:5 mg
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Description
NDI-091143 is a potent and high-affinity human ATP-citrate lyase (ACLY) inhibitor with an IC50 of 2.1 nM (ADP-Glo assay), a Ki of 7.0 nM and a Kd of 2.2 nM. NDI-091143 inhibits ACLY catalysis allosterically, by stabilizing large conformational changes in the citrate domain that indirectly block the binding and recognition of citrate[1].
CAS Number
2375840-87-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
ATP Citrate Lyase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ndi-091143.html
Purity
99.72
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OC)C1=CC(S(=O)(NC2=CC(C3=CC=CC=C3)=C(F)C=C2F)=O)=C(O)C(Cl)=C1
Molecular Formula
C20H14ClF2NO5S
Molecular Weight
453.84
Precautions
H302, H315, H319, H335
References & Citations
[1]Wei J, et al. An allosteric mechanism for potent inhibition of human ATP-citrate lyase. Nature. 2019 Apr;568 (7753) :566-570.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ndi-091143

Structure in source; No chemical name available.

CAS Number2375840-87-0
PubChem CID137796782
IUPAC Namemethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
Molecular FormulaC20H14ClF2NO5S
Molecular Weight453.8
XLogP4.9
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity700
SMILES
COC(=O)C1=CC(=C(C(=C1)Cl)O)S(=O)(=O)NC2=C(C=C(C(=C2)C3=CC=CC=C3)F)F
InChI
InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
InChIKey
YSTSHUWHIDBZAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ndi-091143
CAS: 2375840-87-0
CID: 137796782
Formula: C20H14ClF2NO5S
MW: 453.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.8
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass453.0249277
Monoisotopic Mass453.0249277
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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