ABX196

CAT: 0013-GTR19235720-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19235720-02Size:50 mg

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Description

ABX196 is a synthetic analog of α-Galactosylceramide (α-GalCer) that functions as a potent NKT cell agonist. This compound is utilized in immunological research to investigate NKT cell biology, immune modulation, and antitumor responses in both in vitro assays and in vivo animal models.

CAS Number

1161877-58-2

Field of Research

Immunology & Inflammation

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

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Abx-196

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

CAS Number	1161877-58-2
PubChem CID	42630569
IUPAC Name	N-[(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 Formula	C50H98N2O9
Molecular Weight	871.3
XLogP	15
Topological Polar Surface Area	178
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	43
Heavy Atom Count	61
Formal Charge	0
Complexity	1010

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

CAS: 1161877-58-2

CID: 42630569

Formula: C50H98N2O9

MW: 871.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	871.3
XLogP3	15
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	43
Exact Mass	870.72723271
Monoisotopic Mass	870.72723271
Topological Polar Surface Area	178 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-156997	ABX196

ABX196

Chemical Information

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