RADAFAXINE

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Synonyms
Status
Molecule Category Free-form
UNII Q47741214K

Structure

InChI Key RCOBKSKAZMVBHT-TVQRCGJNSA-N
Smiles C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChI
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18ClNO2
Molecular Weight 255.74
AlogP 2.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 41.49
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 100-387 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100-387 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1172928
DrugBank DB11790
FDA SRS Q47741214K
PubChem 9795056
SureChEMBL SCHEMBL48964
ZINC ZINC000005377133
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