MZJ

1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one


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Chemical Component Summary

Name1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one
SynonymsEvobrutinib
Identifiers1-[4-[[[6-azanyl-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
FormulaC25 H27 N5 O2
Molecular Weight429.514
TypeNON-POLYMER
Isomeric SMILESC=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4
InChIInChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKeyQUIWHXQETADMGN-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count18

Drug Info: DrugBank

DrugBank IDDB15170 
NameEvobrutinib
Groups investigational
DescriptionEvobrutinib is under investigation in clinical trial NCT03934502 (Effect of Meal Composition and Timing on Evobrutinib Bioavailability).
SynonymsEvobrutinib
CAS number1415823-73-2

Drug Targets

NameTarget SequencePharmacological ActionActions
Tyrosine-protein kinase BTKMAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRG...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL4072833
PubChem 71479709
ChEMBL CHEMBL4072833