WB 4101


SMILES COC1=C(C(=CC=C1)OC)OCCNCC2C(OC3=CC=CC=C3O2)C4=CC=CC=C4
InChIKey UVEKKXRFQCNLQE-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Molecular weight (Da) 421.2

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
5-HT2C K7GSR7 Pig 5-Hydroxytryptamine A pKi 6.36 6.38 6.4 PDSP Ki database
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 6.19 6.19 6.19 PDSP Ki database
5-HT1D F1MMU1 Bovine 5-Hydroxytryptamine A pKi 6.23 6.23 6.23 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.3 5.3 5.3 PDSP Ki database
5-HT2A 5HT2A Rat 5-Hydroxytryptamine A pKi 5.93 6.12 6.48 PDSP Ki database
5-HT2A 5HT2A Pig 5-Hydroxytryptamine A pKi 5.64 5.64 5.64 PDSP Ki database
α2C ADA2C Human Adrenoceptors A pKi 8.5 9.15 9.57 PDSP Ki database
α2A ADA2A Human Adrenoceptors A pKi 7.84 8.63 9.04 PDSP Ki database
α2B ADA2B Rat Adrenoceptors A pKi 8.06 8.08 8.1 PDSP Ki database
α2C ADA2C North American opossum Adrenoceptors A pKi 8.8 8.8 8.8 PDSP Ki database
α2B ADA2B Human Adrenoceptors A pKi 7.11 7.75 8.36 PDSP Ki database
α1B ADA1B Human Adrenoceptors A pKi 8.28 8.44 8.6 PDSP Ki database
α1D ADA1D Rat Adrenoceptors A pKi 8.68 8.68 8.68 PDSP Ki database
α1B ADA1B Rat Adrenoceptors A pKi 7.54 7.54 7.54 PDSP Ki database
α2A ADA2A Pig Adrenoceptors A pKi 9.02 9.02 9.02 PDSP Ki database
H1 HRH1 Rat Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
α1A Q9TSW7 Pig Adrenoceptors A pKi 7.8 9.07 10.1 PDSP Ki database
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.52 8.52 8.52 PDSP Ki database
α1D ADA1D Human Adrenoceptors A pKi 9.8 9.8 9.8 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database