Details of the Drug

General Information of Drug (ID: DM9ENXO)

Drug Name
1,2-Bis-[R-(-)-apomorphine-2'-oxy]ethane
Synonyms CHEMBL442926; BDBM50251330
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): 1 Molecular Weight (mw) 592.7
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C36H36N2O6
IUPAC Name
(6aR)-2-[2-[[(6aR)-10,11-dihydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]oxy]ethoxy]-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Canonical SMILES
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OCCOC5=CC6=C7[C@@H](CC8=C(C7=C5)C(=C(C=C8)O)O)N(CC6)C)C(=C(C=C4)O)O
InChI
InChI=1S/C36H36N2O6/c1-37-9-7-21-13-23(17-25-31(21)27(37)15-19-3-5-29(39)35(41)33(19)25)43-11-12-44-24-14-22-8-10-38(2)28-16-20-4-6-30(40)36(42)34(20)26(18-24)32(22)28/h3-6,13-14,17-18,27-28,39-42H,7-12,15-16H2,1-2H3/t27-,28-/m1/s1
InChIKey
KWKONXOZQQYOJW-VSGBNLITSA-N
Cross-matching ID
PubChem CID
44567597
TTD ID
D0V3DO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_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
Dopamine D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and neuropharmacological characterization of 2-O-substituted apomorphines. Bioorg Med Chem. 2008 Apr 15;16(8):4563-8.