Anakinra

Synopsis, Chemistry

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8 Drug(s) in Development

8 Drug(s) in Development

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Also known as: Interleukin1 receptor antagonist (human isoform x reduced),n2-l-methionyl- (9ci)

Molecular Formula

C₂₀H₂₃N₅O₇S₂

Molecular Weight

509.6 g/mol

InChI Key

HMLGSIZOMSVISS-ONJSNURVSA-N

1 2D Structure

Anakinra

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 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)/b24-11-/t12-,16?/m1/s1

2.1.3 InChI Key

HMLGSIZOMSVISS-ONJSNURVSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)OCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)C(=O)OCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)C=C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Interleukin1 Receptor Antagonist (human Isoform X Reduced),n2-l-methionyl- (9ci)

2.3 Create Date

2015-02-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃N₅O₇S₂
Molecular Weight	509.6 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	509.10389044 g/mol
Monoisotopic Mass	509.10389044 g/mol
Topological Polar Surface Area	227 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	961
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1