Details of the Drug

General Information of Drug (ID: DMCOJPS)

• Drug Name: Vonoprazan
• Synonyms: Vonoprazan; Vonoprazan [INN]; TAK-438 (free base); TAK-438 free base; SCHEMBL194487; 1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine; 1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine; 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine; 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine; 1R5L3J156G; 881681-00-1; BCP13240; CHEBI:136048; CHEMBL2079130; DTXSID20236869; KS-00000TU1; UNII-1R5L3J156G

Indication

Disease Entry	ICD 11	Status	REF
Gastro-oesophageal reflux	DA22	Phase 4	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 345.4
  Topological Polar Surface Area (xlogp); 2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H16FN3O2S
  IUPAC Name: 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
  Canonical SMILES: CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3
  InChI: BFDBKMOZYNOTPK-UHFFFAOYSA-N
  InChIKey: 1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
• Cross-matching ID:
  PubChem CID: 15981397
  ChEBI ID: CHEBI:136048
  CAS Number: 881681-00-1
  DrugBank ID: DB11739
  INTEDE ID: DR1705

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	[2]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[2]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[2]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[2]
Sulfotransferase 2A1 (SULT2A1)	DE0P6LK	ST2A1_HUMAN	Substrate	[2]

References

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