TOFACITINIB

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Trade Names
Synonyms
550
Status
Molecule Category Free-form
ATC L04AA29
UNII 87LA6FU830
EPA CompTox DTXSID90197271

Structure

InChI Key UJLAWZDWDVHWOW-YPMHNXCESA-N
Smiles C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChI
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N6O
Molecular Weight 312.38
AlogP 1.54
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 88.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - 420-470 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKN family
- - 170-200 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 540-600 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 240-420 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DCAMK1 family
- - 4.5-12 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 540-600 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 120-640 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
28-710 0.24-740 0.16-620 0.24-7.8 1.3-12.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
28-710 0.24-740 0.16-620 0.24-7.8 1.3-12.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 340 460 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - 550 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
28-710 0.24-910 2.2-640 0.24-7.8 1.3-58.6
Macaca mulatta
- 57 - - -
Mus musculus
- 48-630 - - 87.3-91.2
Rattus norvegicus
- 2-139 - - -

Related Entries

Cross References

Resources Reference
ChEBI 71200
ChEMBL CHEMBL221959
DrugBank DB08895
DrugCentral 4713
FDA SRS 87LA6FU830
Guide to Pharmacology 5677
PDB MI1
PubChem 9926791
SureChEMBL SCHEMBL322753
ZINC ZINC000003818808
CONTENTS