Details of the Drug

General Information of Drug (ID: DMAR9ND)

Drug Name
Bupropion+Naltrexone
Synonyms Mysimba; Contrave; Naltrexone/bupropion; Naltrexone / bupropion; Bupropion / naltrexone; Bupropion mixture with naltrexone; SCHEMBL15633271; 1201668-08-7
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 581.1
Topological Polar Surface Area Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C33H41ClN2O5
IUPAC Name
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
Canonical SMILES
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C.C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
InChI
InChI=1S/C20H23NO4.C13H18ClNO/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h3-4,11,15,18,22,24H,1-2,5-10H2;5-9,15H,1-4H3/t15-,18+,19+,20-;/m1./s1
InChIKey
KVNBDVQGENTICK-ITLPAZOVSA-N
Cross-matching ID
PubChem CID
11556075
CAS Number
1201668-08-7
TTD ID
D01TMQ
VARIDT ID
DR01092

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 [2]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [2]
Opioid receptor (OPR) TTN4QDT NOUNIPROTAC Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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