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PX-478

CAT: 0127-BUP13138-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13138-04Size:50 mg
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CAS Number
685898-44-6
Synonyms
PX-478 2HCl
Purity
=95%
Smiles
Cl.Cl.N[C@@H](Cc1ccc(cc1)[N+]([O-])(CCCl)CCCl)C(O)=O

Chemical Information

Px 478

PX-478 is a small molecule inhibitor of hypoxia inducible factor (HIF)-1 alpha currently in a clinical trial in patients with advanced metastatic cancer and lymphoma. PX-478 was effective in models of both non-small cell lung cancer and small cell lung cancer that express HIF-1 alpha.

CAS Number685898-44-6
PubChem CID11234794
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
Molecular FormulaC13H20Cl4N2O3
Molecular Weight394.1
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count22
Formal Charge0
Complexity304
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl
InChI
InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
InChIKey
GIGCDIVNDFQKRA-LTCKWSDVSA-N
Chemical Structure
2D Structure
2D structure of Px 478
CAS: 685898-44-6
CID: 11234794
Formula: C13H20Cl4N2O3
MW: 394.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass394.019853
Monoisotopic Mass392.022803
Topological Polar Surface Area81.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity304
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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