BIIE0246


SMILES NC(=NCCC[C@@H](C(=O)NCCn1c(=O)n(n(c1=O)c1ccccc1)c1ccccc1)NC(=O)CC1(CCCC1)CC(=O)N1CCN(CC1)C1c2ccccc2NC(=O)c2c1cccc2)N
InChIKey RSJAXPUYVJKAAA-JPGJPTAESA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 16
Molecular weight (Da) 895.4

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
TA1 TAAR1 Rat Trace amine A pKi 6.0 6.0 6.0 Guide to Pharmacology
TA1 TAAR1 Mouse Trace amine A pKi 9.0 9.0 9.0 Guide to Pharmacology
TA1 TAAR1 Rat Trace amine A pKi 6.03 6.03 6.03 ChEMBL
TA1 TAAR1 Mouse Trace amine A pKi 9.05 9.05 9.05 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
TA1 TAAR1 Human Trace amine A pIC50 5.1 5.1 5.1 Guide to Pharmacology
TA1 TAAR1 Rat Trace amine A pIC50 5.4 5.4 5.4 Guide to Pharmacology
TA1 TAAR1 Mouse Trace amine A pIC50 7.7 7.7 7.7 Guide to Pharmacology
TA1 TAAR1 Rat Trace amine A pIC50 5.34 5.34 5.34 ChEMBL
TA1 TAAR1 Human Trace amine A pIC50 5.13 5.13 5.13 ChEMBL
TA1 TAAR1 Mouse Trace amine A pIC50 7.55 7.55 7.55 ChEMBL