Details of the Drug

General Information of Drug (ID: DM8QXOC)

Drug Name
Enasidenib
Synonyms
Enasidenib; Enasidenib mesylate; IDHIFA; 1446502-11-9; 2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol; 2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)-2-pyridinyl)-6-((2-(trifluoromethyl)-4-pyridinyl)amino)-1,3,5-triazin-2-yl)amino)-; 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; 3T1SS4E7AG; AG-221; CC-90007; CC-90007 Free Base; UNII-3T1SS4E7AG
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 14
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 5.78-20.76 mg/L [1]
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1.19 +/- 0.19 h [1]
Bioavailability
The bioavailability of drug is 63 +/- 25% [1]
Clearance
The total body clearance of drug is 0.74 L/h []
Elimination
Elimination of enasidenib involves 89% of fecal excretion and 11% of renal excretion []
Half-life
The concentration or amount of drug in body reduced by one-half in 137 hours []
Metabolism
The drug is metabolized via the multiple CYP (CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, and CYP3A4) and UGT (UGT1A1, UGT1A3, UGT1A4, UGT1A9, UGT2B7, and UGT2B15) enzymes []
Vd
The volume of distribution (Vd) of drug is 55.8 L []
Chemical Identifiers
Formula
C19H17F6N7O
IUPAC Name
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
InChI
DYLUUSLLRIQKOE-UHFFFAOYSA-N
InChIKey
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)
Cross-matching ID
PubChem CID
89683805
ChEBI ID
CHEBI:145374
CAS Number
1446502-11-9
DrugBank ID
DB13874
INTEDE ID
DR0574
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [2]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [3]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [4]
Cytochrome P450 2B6 (CYP2B6) DEPKLMQ CP2B6_HUMAN Substrate [5]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [6]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member C3 (AKR1C3) OTU2SXBA AK1C3_HUMAN Gene/Protein Processing [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Doxofix Product Information
2 FDA Label of Enasidenib. The 2020 official website of the U.S. Food and Drug Administration.
3 Enasidenib for the treatment of acute myeloid leukemia. Expert Rev Clin Pharmacol. 2018 Aug;11(8):755-760.
4 FDA Label of Enasidenib. The 2020 official website of the U.S. Food and Drug Administration.
5 FDA Label of Enasidenib. The 2020 official website of the U.S. Food and Drug Administration.
6 FDA Label of Enasidenib. The 2020 official website of the U.S. Food and Drug Administration.
7 Isocitrate dehydrogenase 2 inhibitor enasidenib synergizes daunorubicin cytotoxicity by targeting aldo-keto reductase 1C3 and ATP-binding cassette transporters. Arch Toxicol. 2022 Dec;96(12):3265-3277. doi: 10.1007/s00204-022-03359-2. Epub 2022 Aug 16.