Details of the Drug

General Information of Drug (ID: DMOYE70)

• Drug Name: Fexinidazole
• Synonyms: Fexinidazole (human African trypanosomiasis); Fexinidazole (African sleeping sickness), Drugs for Neglected Diseases initiative; Fexinidazole (HAT), Drugs for Neglected Diseases initiative; Fexinidazole (human African trypanosomiasis), Drugs for Neglected Diseases initiative

Indication

Disease Entry	ICD 11	Status	REF
Trypanosomiasis	1D51-1F53	Phase 2/3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 279.32
  Topological Polar Surface Area (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• ADMET Property:
  Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 1.6 +/- 0.4 mg/L [2]
  Clearance: The clearance of drug is 161 +/- 37 L/h [3]
  Elimination: Elimination is almost entirely extra-renal, and roughly 0.75-3.15% of a drug dose was recovered in urine over 168 h [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 15 +/- 6 hours [2]
  Metabolism: The drug is metabolized via a variety of enzymes including the CYP450 enzymes CYP1A2, 2B6, 2C19, 2D6, 3A4, and 3A5 as well as flavin mono-oxygenase-3 (FMO-3) [4]
  Vd: The volume of distribution (Vd) of drug is 3222 +/- 1199 L [3]
• Chemical Identifiers:
  Formula: C12H13N3O3S
  IUPAC Name: 1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole
  Canonical SMILES: CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]
  InChI: InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3
  InChIKey: MIWWSGDADVMLTG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 68792
  CAS Number: 59729-37-2
  DrugBank ID: DB12265
  TTD ID: D00RWW
  INTEDE ID: DR1873

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[5]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[5]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[5]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[5]
Cytochrome P450 3A5 (CYP3A5)	DEIBDNY	CP3A5_HUMAN	Substrate	[5]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[5]

References

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• [3] FDA Approved Drug Products: Fexinidazole tablets for oral use
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