PECAVAPTAN


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
InChIKey AZXOTZCWQDJCLY-SJCJKPOMSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Molecular weight (Da) 542.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
OT OXYR Human Vasopressin and oxytocin A pKi 8.29 8.29 8.3 ChEMBL
V2 V2R Human Vasopressin and oxytocin A pKi 9.22 9.22 9.22 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pKi 8.88 9.09 9.3 ChEMBL
κ OPRK Human Opioid A pKi 5.66 5.67 5.67 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
OT OXYR Human Vasopressin and oxytocin A pIC50 7.81 7.81 7.81 ChEMBL
V1B V1BR Human Vasopressin and oxytocin A pIC50 5.0 5.0 5.0 ChEMBL
V2 V2R Human Vasopressin and oxytocin A pIC50 8.77 8.77 8.77 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pIC50 8.17 8.3 8.44 ChEMBL