TOLVAPTAN

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Search structure


Trade Names	JYNARQUE SAMSCA
Synonyms	Jinarc Jynarque OPC-41061 OPC-41061(TOLVAPTAN) Samsca Tolvaptan
Status
Molecule Category	Free-form
ATC	C03XA01
UNII	21G72T1950
EPA CompTox	DTXSID3048780

Structure


InChI Key	GYHCTFXIZSNGJT-UHFFFAOYSA-N
Smiles	Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H25ClN2O3
Molecular Weight	448.95
AlogP	5.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.64
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Pharmacology

Mechanism of Action	Action	Reference
Vasopressin V2 receptor antagonist	ANTAGONIST	DailyMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor	-	0.00734-470	-	0.43-32	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.00734-470	-	1-32	-

Target Conservation


Protein: Vasopressin V2 receptor Description: Vasopressin V2 receptor Organism : Homo sapiens P30518 ENSG00000126895

Cross References

Resources	Reference
ChEBI	32246
ChEMBL	CHEMBL344159
DrugBank	DB06212
DrugCentral	4110
FDA SRS	21G72T1950
Guide to Pharmacology	2226
PubChem	216237
SureChEMBL	SCHEMBL242421
ZINC	ZINC01490477

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025