Details of the Drug

General Information of Drug (ID: DMARQE0)

Drug Name
Radafaxine
Synonyms Hydroxybupropion
Indication
Disease Entry ICD 11 Status REF
Major depressive disorder 6A70.3 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 255.74
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H18ClNO2
IUPAC Name
(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
Canonical SMILES
C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O
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
InChIKey
RCOBKSKAZMVBHT-TVQRCGJNSA-N
Cross-matching ID
PubChem CID
9795056
ChEBI ID
CHEMBL1172928
CAS Number
192374-14-4
UNII
Q47741214K
DrugBank ID
DB11790
TTD ID
D0A5RD
VARIDT ID
DR01455
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Major depressive disorder
ICD Disease Classification 6A70.3
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
P-glycoprotein 1 (ABCB1) DTP P-GP 6.54E-01 1.95E-01 4.04E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for bipolar disorder. Expert Opin Emerg Drugs. 2006 Nov;11(4):621-34.
2 Sertraline and its metabolite desmethylsertraline, but not bupropion or its three major metabolites, have high affinity for P-glycoprotein. Biol Pharm Bull. 2008 Feb;31(2):231-4.