CHEMBL1789128


SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey HOGUMWHJVRRZNM-WFFGTWMSSA-N

Chemical properties

Hydrogen bond acceptors 22
Hydrogen bond donors 16
Rotatable bonds 24
Molecular weight (Da) 1542.4

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
V1B V1BR Human Vasopressin and oxytocin A pKi 8.92 8.92 8.92 ChEMBL
OT OXYR Human Vasopressin and oxytocin A pKi 7.52 7.52 7.52 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pKi 6.59 6.59 6.59 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
V1B V1BR Human Vasopressin and oxytocin A pEC50 8.16 8.16 8.16 ChEMBL