Details of the Drug

General Information of Drug (ID: DMO6315)

Drug Name
Vonoprazan
Synonyms TAK-438
Indication
Disease Entry ICD 11 Status REF
Helicobacter infection DA42-DA63 Approved [1]
Gastroesophageal reflux disease DA22.Z Phase 3 [2]
Affected Organisms
Humans and other mammals
ATC Code
A02BC08: Vonoprazan
A02BC: Proton pump inhibitors
A02B: DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02: DRUGS FOR ACID RELATED DISORDERS
A: ALIMENTARY TRACT AND METABOLISM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 461.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C21H20FN3O6S
IUPAC Name
(E)-but-2-enedioic acid;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.C(=C/C(=O)O)\\C(=O)O
InChI
InChI=1S/C17H16FN3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
ROGSHYHKHPCCJW-WLHGVMLRSA-N
Cross-matching ID
PubChem CID
45375887
CAS Number
881681-01-2
UNII
1R5L3J156G
DrugBank ID
DB11739
TTD ID
D02CPP
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastric H(+)/K(+) ATPase (Proton pump) TTLOKXP ATP4A_HUMAN ; ATP4B_HUMAN Modulator [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [3]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [3]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [3]
Cytochrome P450 2B6 (CYP2B6) DEPKLMQ CP2B6_HUMAN Substrate [3]
Sulfotransferase 2A1 (SULT2A1) DE0P6LK ST2A1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2008
2 ClinicalTrials.gov (NCT02388724) Efficacy and Safety of Oral Once-Daily Vonoprazan (TAK-438) in Patients With Erosive Esophagitis. U.S. National Institutes of Health.
3 In vitro metabolism of TAK-438, vonoprazan fumarate, a novel potassium-competitive acid blocker. Xenobiotica. 2017 Dec;47(12):1027-1034.