MRS4062


SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc/c(=N/OCCCc2ccccc2)/[nH]c1=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChIKey FAYLMQPZASAIOS-MWQQHZPXSA-N

Chemical properties

Hydrogen bond acceptors 13
Hydrogen bond donors 7
Rotatable bonds 13
Molecular weight (Da) 617.1

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
5-HT1B 5HT1B Human 5-Hydroxytryptamine A pKi 8.1 8.1 8.1 Drug Central
5-HT1B 5HT1B Human 5-Hydroxytryptamine A pKi 7.85 7.87 7.89 ChEMBL
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 8.04 8.04 8.04 Drug Central
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 9.15 9.15 9.15 ChEMBL
α1A ADA1A Human Adrenoceptors A pKi 8.15 8.15 8.15 Drug Central
α1A ADA1A Human Adrenoceptors A pKi 7.04 7.04 7.04 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 8.11 8.11 8.11 Drug Central
α2A ADA2A Human Adrenoceptors A pKi 7.82 7.82 7.82 PDSP Ki database
α2B ADA2B Human Adrenoceptors A pKi 8.22 8.22 8.22 Drug Central
α2B ADA2B Human Adrenoceptors A pKi 5.98 5.98 5.98 PDSP Ki database
α2C ADA2C Human Adrenoceptors A pKi 8.16 8.16 8.16 Drug Central
α2C ADA2C Human Adrenoceptors A pKi 6.89 6.89 6.89 PDSP Ki database
α1D ADA1D Rat Adrenoceptors A pKi 6.0 6.0 6.0 Guide to Pharmacology
α2A ADA2A Mouse Adrenoceptors A pKi 7.59 7.61 7.62 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pEC50 6.89 6.89 6.89 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 4.8 5.1 5.4 ChEMBL
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pEC50 6.43 6.43 6.43 ChEMBL
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 5.0 5.12 5.25 ChEMBL