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

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Approved	[1]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 473.4
  Topological Polar Surface Area (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 [2]
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1.19 +/- 0.19 h [2]
  Bioavailability: The bioavailability of drug is 63 +/- 25% [2]
  Clearance: The total body clearance of drug is 0.74 L/h [3]
  Elimination: Elimination of enasidenib involves 89% of fecal excretion and 11% of renal excretion [3]
  Half-life: The concentration or amount of drug in body reduced by one-half in 137 hours [4]
  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 [4]
  Vd: The volume of distribution (Vd) of drug is 55.8 L [3]
• 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

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	[5]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[6]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[7]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[8]
Cytochrome P450 2C8 (CYP2C8)	DES5XRU	CP2C8_HUMAN	Substrate	[9]

References

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• [2] Doxofix Product Information
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