Details of the Drug

General Information of Drug (ID: DMPOU5H)

Drug Name
ENASIDENIB MESYLATE
Synonyms
UNII-UF6PC17XAV; AG-221 mesylate; Enasidenib (mesylate); UF6PC17XAV; Enasidenib mesylate [USAN]; Enasidenib mesylate (USAN); Enasidenib mesilate; Enasidenib methanesulfonate; Idhifa (TN); SCHEMBL16448052; HY-18690A; CS-7541
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Approved [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 569.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 17
Chemical Identifiers
Formula
C20H21F6N7O4S
IUPAC Name
methanesulfonic acid;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
Canonical SMILES
CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O.CS(=O)(=O)O
InChI
InChI=1S/C19H17F6N7O.CH4O3S/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;1-5(2,3)4/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32);1H3,(H,2,3,4)
InChIKey
ORZHZQZYWXEDDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90480031
CAS Number
1650550-25-6
TTD ID
D0WH4P

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Isocitrate dehydrogenase (IDH) TTDTWV0 IDHC_HUMAN ; IDHP_HUMAN ; IDH3A_HUMAN ; IDH3B_HUMAN ; IDH3G_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Isocitrate dehydrogenase (IDH) DTT IDH1; IDH2; IDH3A; IDH3B; IDH3G 6.06E-02 0.11 0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.