cetrorelix [1821]



cetrorelix


SMILES CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey SBNPWPIBESPSIF-MHWMIDJBSA-N
Sequence AFASYXLRPA
HELM PEPTIDE1{[ac].[dNal].[dPhe(4-Cl)].[d3-Pal].S.Y.[dCit].L.R.P.[dA].[am]}$$$$

Chemical Properties

Hydrogen bond acceptors 16
Hydrogen bond donors 16
Rotatable bonds 38
Log P -0.716
Molecular weight (Da) 1429.7
Stereochemistry info unspecified

Database connections

Model (AF2) GnRH1
GPCRdb related ligands

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

cetrorelix


Drug properties

Molecular type Peptide
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 0
Phase II 2
Phase III 2
Phase IV 2

Database connections

Model (AF2) GnRH1
GPCRdb related ligands

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score