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ABX196

CAT: 0931-T85543-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T85543-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1161877-58-2
Target
Interleukin, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
ABX196 is an NKT agonist and an analog of the parental compound -GalCer [1].
Smiles
O(C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C50H98N2O9
Molecular Weight
871.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Abx-196

ABX-196 is under investigation in clinical trial NCT03897543 (ABX196 in Combination With Nivolumab in Patients With Hepatocellular Carcinoma).

CAS Number1161877-58-2
PubChem CID42630569
IUPAC NameN-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]tetracosanamide
Molecular FormulaC50H98N2O9
Molecular Weight871.3
XLogP15
Topological Polar Surface Area178
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count43
Heavy Atom Count61
Formal Charge0
Complexity1010
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKey
VITDDUXZOHEQMU-BYSUZVQFSA-N
Chemical Structure
2D Structure
2D structure of Abx-196
CAS: 1161877-58-2
CID: 42630569
Formula: C50H98N2O9
MW: 871.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight871.3
XLogP315
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count43
Exact Mass870.72723271
Monoisotopic Mass870.72723271
Topological Polar Surface Area178 Ų
Heavy Atom Count61
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-156997ABX196

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