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Also known as: Abx196, Abx-196, Pbs 96, 1161877-58-2, Unii-soi87f7gn2, Pbs96

Molecular Formula

C₅₀H₉₈N₂O₉

Molecular Weight

871.3 g/mol

InChI Key

VITDDUXZOHEQMU-BYSUZVQFSA-N

FDA UNII

SOI87F7GN2

iNKT Cell Agonist ABX196 is a synthetic glycolipid agonist for natural killer T-cells (NKTs) expressing an invariant (alpha, beta) T-cell receptor (iNKTs), with potential immunomodulating and antineoplastic activities. Upon infusion of the iNKT cell agonist ABX196, this agent targets and binds to iNKTs, thereby activating iNKTs. In turn, iNKTs recognize CD1d-restricted lipid ligands, which are expressed on certain tumor cells, and secrete large amounts of various cytokines. This may activate the immune system against tumor cells. Additionally, iNKTs directly target and lyse tumor cells.

1 2D Structure

ABX196

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

VITDDUXZOHEQMU-BYSUZVQFSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CNC(=O)C)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

SOI87F7GN2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Abx196

2.3.2 Depositor-Supplied Synonyms

1. Abx196

2. Abx-196

3. Pbs 96

4. 1161877-58-2

5. Unii-soi87f7gn2

6. Pbs96

7. Abx-196 [who-dd]

8. Chembl4594427

9. N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-.alpha.-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)tetracosanamide

10. N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-alpha-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)tetracosanamide

11. Tetracosanamide, N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-.alpha.-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)-

12. Tetracosanamide, N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-alpha-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)-

2.4 Create Date

2009-07-15

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₉₈N₂O₉
Molecular Weight	871.3 g/mol
XLogP3	15
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	43
Exact Mass	870.72723271 g/mol
Monoisotopic Mass	870.72723271 g/mol
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