CHEMBL3349687


SMILES CC(C)C[C@H]1C(=O)N[C@@H](CCSCCSCC[C@@H]2NC(=O)[C@H](CC(C)C)N3C=C[C@@H](NC(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(N)=O)NC2=O)C3=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C=CN1C2=O
InChIKey LMCOMIDLRGMFCZ-WGYBZKGQSA-N

Chemical properties

Hydrogen bond acceptors 16
Hydrogen bond donors 12
Rotatable bonds 27
Molecular weight (Da) 1598.7

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
NK3 NK3R Rat Tachykinin A pKd 5.6 5.6 5.6 ChEMBL
NK2 NK2R Rat Tachykinin A pKd 5.1 5.1 5.1 ChEMBL
NK1 NK1R Guinea pig Tachykinin A pKd 7.0 7.0 7.0 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database