TOFACITINIB CITRATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII O1FF4DIV0D
EPA CompTox DTXSID80202404
Parent Compound: TOFACITINIB

Structure

InChI Key SYIKUFDOYJFGBQ-YLAFAASESA-N
Smiles C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C16H20N6O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28N6O8
Molecular Weight 504.5
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

Mechanism of Action Action Reference
Janus Kinase (JAK) inhibitor INHIBITOR Expert

Target Conservation

Protein: Janus Kinase (JAK)
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Janus Kinase (JAK)
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434
Protein: Janus Kinase (JAK)
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397

Cross References

Resources Reference
ChEBI 71197
ChEMBL CHEMBL2103743
FDA SRS O1FF4DIV0D
Guide to Pharmacology 5677
KEGG D09970
PDB MI1
PubChem 10174505
SureChEMBL SCHEMBL1374185
ZINC ZINC03818808
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