INS48823


SMILES O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)Cc1ccccc1)COP(=O)(OP(=O)(OP(=O)(OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)O
InChIKey FIZCPSOYGRAJHH-LAJHJGSGSA-N

Chemical properties

Hydrogen bond acceptors 19
Hydrogen bond donors 7
Rotatable bonds 14
Molecular weight (Da) 812.1

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2A AA2AR Rat Adenosine A pKi 4.44 4.44 4.44 ChEMBL
A1 AA1R Rat Adenosine A pKi 5.3 5.3 5.3 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.11 5.11 5.11 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.52 5.52 5.52 ChEMBL
A2A AA2AR Human Adenosine A pKi 5.01 5.01 5.01 ChEMBL
A1 AA1R Human Adenosine A pKi 4.93 4.93 4.93 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
TAS2R14 T2R14 Human Taste 2 T pEC50 4.19 4.19 4.19 Guide to Pharmacology
TAS2R39 T2R39 Human Taste 2 T pEC50 4.31 4.31 4.31 Guide to Pharmacology
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pIC50 4.83 4.83 4.83 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 4.98 4.98 4.98 ChEMBL
A2A AA2AR Human Adenosine A pIC50 4.76 4.76 4.76 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 6.0 6.0 6.0 ChEMBL
A1 AA1R Human Adenosine A pIC50 4.7 4.7 4.7 ChEMBL