DIHYDREXIDINE

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Synonyms
Status
Molecule Category Free-form
UNII Q3PJ4B4D0X

Structure

InChI Key BGOQGUHWXBGXJW-RHSMWYFYSA-N
Smiles Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChI
InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17NO2
Molecular Weight 267.33
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 52.49
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
2.15-141 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
7.2-88 5.6-149 - 6.2-240 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Carassius auratus
88 - - - -
Homo sapiens
7.2-19 - - 35.7 -
Rattus norvegicus
70-141 7.15-120 - 13-170 -
Sus scrofa
- - - 20-320 -

Cross References

Resources Reference
ChEBI 124993
ChEMBL CHEMBL25856
DrugBank DB16139
FDA SRS Q3PJ4B4D0X
Guide to Pharmacology 9267
PubChem 5311070
SureChEMBL SCHEMBL4614575
ZINC ZINC000025758512
CONTENTS