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DX3-213B

CAT: 0931-T63136-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T63136-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2749555-66-4
Target
Mitochondrial Metabolism, OXPHOS
Related Pathways
Metabolism, Apoptosis
Purity
0.9985
Bioactivity
DX3-213B is a potent, orally active inhibitor of oxidative phosphorylation (OXPHOS) complex I with an IC50 of 3.6 nM. DX3-213B blocks ATP production (IC50: 11 nM) and inhibits the growth of MIA PaCa-2 cells (GI50: 11 nM) . DX3-213B can be used to study pancreatic cancer.
Smiles
CC(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@H](C1)C(=O)N1CCC(F)(F)CC1
Molecular Formula
C20H28F2N2O5S2
Molecular Weight
478.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-(4,4-Difluoropiperidin-1-yl)(1-((4-(isopropylsulfonyl)phenyl)sulfonyl)piperidin-3-yl)methanone
CAS Number2749555-66-4
PubChem CID162365370
IUPAC Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-propan-2-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
Molecular FormulaC20H28F2N2O5S2
Molecular Weight478.6
XLogP2.2
Topological Polar Surface Area109
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity847
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H](C2)C(=O)N3CCC(CC3)(F)F
InChI
InChI=1S/C20H28F2N2O5S2/c1-15(2)30(26,27)17-5-7-18(8-6-17)31(28,29)24-11-3-4-16(14-24)19(25)23-12-9-20(21,22)10-13-23/h5-8,15-16H,3-4,9-14H2,1-2H3/t16-/m1/s1
InChIKey
HLSJMSNPBRGRGL-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of (R)-(4,4-Difluoropiperidin-1-yl)(1-((4-(isopropylsulfonyl)phenyl)sulfonyl)piperidin-3-yl)methanone
CAS: 2749555-66-4
CID: 162365370
Formula: C20H28F2N2O5S2
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass478.14077067
Monoisotopic Mass478.14077067
Topological Polar Surface Area109 Ų
Heavy Atom Count31
Formal Charge0
Complexity847
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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