69Q

2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol

Created: 2016-02-22
Last modified:  2020-05-26

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count18
2D diagram of 69Q
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Chemical Component Summary

Name2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol
SynonymsEnasidenib; AG-221
Systematic Name (OpenEye OEToolkits)2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
FormulaC19 H17 F6 N7 O
Molecular Weight473.375
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3(cccc(c1nc(NCC(O)(C)C)nc(n1)Nc2cc(ncc2)C(F)(F)F)n3)C(F)(F)F
SMILESCACTVS3.385CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.4CC(C)(CNc1nc(nc(n1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F)O
Canonical SMILESCACTVS3.385 CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)(CNc1nc(nc(n1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F)O
InChIInChI1.03 InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
InChIKeyInChI1.03 DYLUUSLLRIQKOE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB13874 
NameEnasidenib
Groups
  • investigational
  • approved
DescriptionEnasidenib is an orally available treatment for the treatment of adult patients with relapsed or refractory acute myeloid leukemia (AML) with specific mutations in the isocitrate dehydrogenase 2 (IDH2) gene, which is a recurrent mutation detected in 12-20% of adult patients with AML [A20344, A20345]. Patients eligible for this treatment are selected by testing the presence of IDH2 mutations in the blood or bone marrow. This small molecule acts as an allosteric inhibitor of mutant IDH2 enzyme to prevent cell growth, and it also has shown to block several other enzymes that play a role in abnormal cell differentiation. First developed by Agios Pharmaceuticals and licensed to Celgene, enasidenib was approved by U.S. Food and Drug Administration on August 1, 2017.
Synonyms
  • 2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol
  • Enasidenib mesylate
  • Enasidenib
Brand NamesIdhifa
IndicationEnasidenib is indicated for the treatment of adult patients with relapsed or refractory acute myeloid leukemia (AML) with an isocitrate dehydrogenase-2 (IDH2) mutation as detected by an FDA-approved test.[L49981]
Categories
  • Amines
  • Antineoplastic Agents
  • Antineoplastic and Immunomodulating Agents
  • BCRP/ABCG2 Inhibitors
  • BCRP/ABCG2 Substrates
ATC-CodeL01XX59
CAS number1446502-11-9

Drug Targets

NameTarget SequencePharmacological ActionActions
Isocitrate dehydrogenase [NADP] cytoplasmicMSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRD...unknowninhibitor
Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrialMAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAV...unknowninhibitor
Isocitrate dehydrogenase [NAD] subunit beta, mitochondrialMAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFP...unknowninhibitor
Isocitrate dehydrogenase [NAD] subunit gamma, mitochondrialMALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAK...unknowninhibitor
Isocitrate dehydrogenase [NADP], mitochondrialMAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPV...unknowninhibitor
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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 CHEMBL3989908
PubChem 89683805
ChEMBL CHEMBL3989908
ChEBI CHEBI:145374