Details of the Drug

General Information of Drug (ID: DM9PGQI)

Drug Name
MM3B6S
Synonyms CHEMBL211374; MM3B6S
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 483.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H25NO7S
IUPAC Name
[(4R,4aR,7S,7aR,12bS)-9-benzoyloxy-3,3-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] sulfate
Canonical SMILES
C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C6=CC=CC=C6)O[C@H]3[C@H](C=C4)OS(=O)(=O)[O-])C
InChI
InChI=1S/C25H25NO7S/c1-26(2)13-12-25-17-9-11-20(33-34(28,29)30)23(25)32-22-19(10-8-16(21(22)25)14-18(17)26)31-24(27)15-6-4-3-5-7-15/h3-11,17-18,20,23H,12-14H2,1-2H3/t17-,18+,20-,23-,25-/m0/s1
InChIKey
RMPWVEGPFQZBPZ-SDSLYQAOSA-N
Cross-matching ID
PubChem CID
44414811
TTD ID
D0TT5V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Opiate receptor binding properties of morphine-, dihydromorphine-, and codeine 6-O-sulfate ester congeners. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4291-5.