CHEMBL1161978


SMILES CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)OC2C(=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)N(C(=O)[C@H]3CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](Cc4ccc(O)cc4)N(C)C(=O)CCc4ccc(O)cc4)C3)[C@@H](CCCCN)C(N)=O)c(Cl)c(Cl)c1C(=O)O)CC1C(=NC(C)(C)CC1C)C2S(=O)(=O)O
InChIKey SVLGRIWNJNOFJU-CRAMPYNJSA-N

Chemical properties

Hydrogen bond acceptors 25
Hydrogen bond donors 18
Rotatable bonds 46
Molecular weight (Da) 2057.7

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 7.0 7.0 7.0 ChEMBL
OT OXYR Human Vasopressin and oxytocin A pKi 8.98 8.98 8.98 ChEMBL
V1A V1AR Human Vasopressin and oxytocin A pKi 10.05 10.05 10.05 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database