PECAVAPTAN

/static/temp/default.svg

Search structure


Synonyms	BAY 1753011 BAY-1753011 Bay 1753011 Pecavaptan
Status
Molecule Category	Free-form
UNII	44Q500OSL4

Structure


InChI Key	AZXOTZCWQDJCLY-SJCJKPOMSA-N
Smiles	C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
InChI	InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H19Cl2F3N6O3
Molecular Weight	543.33
AlogP	3.62
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	110.99
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	36.0

Pharmacology

Mechanism of Action	Action	Reference
Vasopressin V1a receptor antagonist	ANTAGONIST	PubMed Other ClinicalTrials

Target Conservation


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












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

Cross References

Resources	Reference
ChEMBL	CHEMBL4594444
FDA SRS	44Q500OSL4
PubChem	121301508
SureChEMBL	SCHEMBL17709220

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025