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IACS-010759 2mg

CAT: 0628-A12006-2Size: 2 mgDry Ice: NoHazardous: No
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CAS Number
1570496-34-2

Chemical Information

Iacs-010759

Oxidative Phosphorylation Inhibitor IACS-010759 is an orally bioavailable oxidative phosphorylation (OxPhos) inhibitor, with potential antineoplastic activity. Upon administration of the OxPhos inhibitor IACS-010759, this agent binds to and inhibits complex I of the electron transport chain (NADH ubiquinone oxidoreductase), thereby selectively depriving tumor cells of nutrients, and energy, and inhibiting nucleotide and amino acid production, which induces autophagy, causes tumor cell death and inhibits cell proliferation. Mitochondrial complex I, which is hyperactivated in cancer cells to meet their increased demands for energy, plays a key role in the promotion of cancer cell proliferation.

CAS Number1570496-34-2
PubChem CID86711931
IUPAC Name5-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.6
XLogP4.8
Topological Polar Surface Area125
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity908
SMILES
CC1=NC(=NN1CC2=CC(=CC=C2)N3CCC(CC3)S(=O)(=O)C)C4=NC(=NO4)C5=CC=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C25H25F3N6O4S/c1-16-29-23(24-30-22(32-38-24)18-6-8-20(9-7-18)37-25(26,27)28)31-34(16)15-17-4-3-5-19(14-17)33-12-10-21(11-13-33)39(2,35)36/h3-9,14,21H,10-13,15H2,1-2H3
InChIKey
HWJWNWZJUYCGKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iacs-010759
CAS: 1570496-34-2
CID: 86711931
Formula: C25H25F3N6O4S
MW: 562.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.6
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass562.16100896
Monoisotopic Mass562.16100896
Topological Polar Surface Area125 Ų
Heavy Atom Count39
Formal Charge0
Complexity908
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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