tolvaptan   Click here for help

GtoPdb Ligand ID: 2226

Synonyms: OPC-41061 | Samsca®
Approved drug
tolvaptan is an approved drug (FDA and EMA (2009))
Compound class: Synthetic organic
Comment: Tolvaptan is a selective, competitive vasopressin receptor 2 (V2) antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 69.64
Molecular weight 448.16
XLogP 5.4
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccc2c(c1)C(O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
Isomeric SMILES Clc1ccc2c(c1)C(O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
InChI InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2009))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7969 tolvaptan
Synonyms Click here for help
OPC-41061 | Samsca®
Database Links Click here for help
Specialist databases
GPCRdb Ligand tolvaptan
Other databases
BindingDB Ligand 50094071
CAS Registry No. 150683-30-0 (source: Scifinder)
ChEMBL Ligand CHEMBL344159
DrugCentral Ligand 4110
GtoPdb PubChem SID 135651270
PubChem CID 216237
Search Google for chemical match using the InChIKey GYHCTFXIZSNGJT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GYHCTFXIZSNGJT
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UniChem Compound Search for chemical match using the InChIKey GYHCTFXIZSNGJT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GYHCTFXIZSNGJT-UHFFFAOYSA-N
Wikipedia Tolvaptan

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Tolvaptan (links to external site)
Cat. No. 5181