1.0 2016-06-03 11:01:36 UTC 2026-04-13 20:26:21 UTC anakinra SmallMolecule anakinra is an organic compound with the formula C20H23N5O7S2. anakinra belongs to the beta lactams, a subclass of lactams within the organic compounds. With an average molecular weight of 509.55 g/mol, anakinra is a heavy molecule. This compound acts as an antagonist of the Interleukin-1 receptor type 1 (IL1R1). It is found in healthcare, pharmaceuticals, and veterinary products as an immunosuppressant. The recorded route of exposure for this substance is subcutaneous. C20H23N5O7S2 509.55 509.103890449 7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-3H-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 143090-92-0 CC(C)(C)C(=O)OCON=C(C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O)C1=CSC(=N)N1 InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29) HMLGSIZOMSVISS-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Lactams Beta lactams Cephalosporins 1,3-thiazines Azacyclic compounds Azetidines Carbonyl compounds Carboxylic acid esters Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isothioureas N-acyl-alpha amino acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Tertiary carboxylic acid amides Thiazoles Thiohemiaminal derivatives Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Azetidine Azole Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cephalosporin Dialkylthioether Dicarboxylic acid or derivatives Hemithioaminal Heteroaromatic compound Hydrocarbon derivative Isothiourea Meta-thiazine N-acyl-alpha amino acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Tertiary carboxylic acid amide Thiazole Thioether Aromatic heteropolycyclic compounds Detected and Not Quantified logp 1.00 ALOGPS logs -3.88 ALOGPS solubility 6.66e-02 g/l ALOGPS logp 1.93 ChemAxon pka_strongest_acidic 3.55 ChemAxon pka_strongest_basic 0.57 ChemAxon iupac 7-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}imino)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid ChemAxon average_mass 509.55 ChemAxon mono_mass 509.103890449 ChemAxon smiles CC(C)(C)C(=O)OCON=C(C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O)C1=CSC(=N)N1 ChemAxon formula C20H23N5O7S2 ChemAxon inchi InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29) ChemAxon inchikey HMLGSIZOMSVISS-UHFFFAOYSA-N ChemAxon polar_surface_area 170.48 ChemAxon refractivity 135.57 ChemAxon polarizability 49.55 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722451c820> DB00026 52563851 BE0000565