BALOVAPTAN

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Search structure


Synonyms	Balovaptan RG-7314 RG7314 RO-5285119 RO5285119 Rg7314
Status
Molecule Category	UNKNOWN
UNII	RAX5D5AGV6


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	GMPZPHGHNDMRKL-RZDIXWSQSA-N
Smiles	CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChI	InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H24ClN5O
Molecular Weight	409.92
AlogP	4.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	56.07
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Vasopressin V1a receptor antagonist	ANTAGONIST	Other Wikipedia


Protein: Vasopressin V1a receptor Description: Vasopressin V1a receptor Organism : Homo sapiens P37288 ENSG00000166148

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	-	3-3	-	1-1	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay	Homo sapiens	0.7 nM
Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay	Homo sapiens	3.0 nM
Anti-depression activity in mouse assessed as inhibition of oxytocin-induced scratching at 30 mg/kg, ip administered before oxytocin stimulation and measured after 1 hr	Mus musculus	80.0 %
Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay	Homo sapiens	0.7 nM
Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay	Homo sapiens	3.0 nM
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay	Homo sapiens	0.7 nM
Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescent plate reader	Homo sapiens	3.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297183
DrugBank	DB14823
FDA SRS	RAX5D5AGV6
Guide to Pharmacology	10615
PubChem	46200932
SureChEMBL	SCHEMBL3329710

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).