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
SMILES / InChI / InChIKey
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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)
InChI Key GYHCTFXIZSNGJT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2009))
IUPAC Name Click here for help
N-[4-(7-chloro-5-hydroxy2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
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
BindingDB Ligand 50094071
CAS Registry No. 150683-30-0 (source: Scifinder)
ChEMBL Ligand CHEMBL344159
DrugCentral Ligand 4110
GtoPdb PubChem SID 135651270
PubChem CID 216237
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Wikipedia Tolvaptan

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Tocris
Tolvaptan
Cat. No. 5181