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PBS-1086

CAT: 0013-GTR19208239-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208239-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PBS-1086 is a novel small molecule that dually inhibits canonical and noncanonical NF-κB signaling. It enhances and prolongs the initial response to EGFR inhibitors in NSCLC models and suppresses the PDHK1-PDHA1 axis in PTEN-deficient cells, applicable for in vitro and in vivo cancer research.
CAS Number
1246668-32-5
Smiles
OC1C2C (O2) C (=O) C=C1NC (=O) C3=CC=4C (NC3=O) =CC=CC4
Molecular Formula
C16H12N2O5
Molecular Weight
312.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-oxo-1H-quinoline-3-carboxamide
CAS Number1246668-32-5
PubChem CID172966171
IUPAC NameN-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-oxo-1H-quinoline-3-carboxamide
Molecular FormulaC16H12N2O5
Molecular Weight312.28
XLogP-0.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity653
SMILES
C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)NC3=CC(=O)[C@@H]4[C@H]([C@H]3O)O4
InChI
InChI=1S/C16H12N2O5/c19-11-6-10(12(20)14-13(11)23-14)18-16(22)8-5-7-3-1-2-4-9(7)17-15(8)21/h1-6,12-14,20H,(H,17,21)(H,18,22)/t12-,13+,14-/m0/s1
InChIKey
UJCWXUAAARPKOM-MJBXVCDLSA-N
Chemical Structure
2D Structure
2D structure of N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-oxo-1H-quinoline-3-carboxamide
CAS: 1246668-32-5
CID: 172966171
Formula: C16H12N2O5
MW: 312.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.28
XLogP3-0.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass312.07462149
Monoisotopic Mass312.07462149
Topological Polar Surface Area108 Ų
Heavy Atom Count23
Formal Charge0
Complexity653
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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