FEDOVAPAGON


Synonyms	Fedovapagon VA-106483
Status
Molecule Category	UNKNOWN
UNII	VX2GBO4I0V
EPA CompTox	DTXSID40188331


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

Structure


InChI Key	RUOLFWZIFNQQGH-DEOSSOPVSA-N
Smiles	Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChI	InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)/t24-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H34N4O3
Molecular Weight	462.59
AlogP	3.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	72.96
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity
Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay	Homo sapiens	24.0 nM
Antidiuretic effect in Long-Evans Brattleboro rat model assessed as inhibition of urine production at 1 mg/kg, po after 1 hr relative to control	Rattus norvegicus	81.0 %
Agonist activity at rat vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay	Rattus norvegicus	150.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL518043
DrugBank	DB11734
FDA SRS	VX2GBO4I0V
PubChem	10298385
SureChEMBL	SCHEMBL2547119
ZINC	ZINC000038471398

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).

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).