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

Topological Polar Surface Area

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.
2	New Developments in the Pathogenesis and Therapeutic Targeting of the IDH1 Mutation in Glioma. Int J Med Sci. 2015; 12(3): 201-213.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)