General Information of Drug (ID: DMNJVZU)

Drug Name
SPIROINDANYLOXYMORPHONE
Synonyms
7-Spiroindanyloxymorphone; SIOM; 7-(Spiroindano)Oxymorphone; CHEMBL399708; SPIROINDANYLOXYMORPHONE; 150380-34-0; SCHEMBL12013205; 7-(2'-spiroindanyl)oxymorphone; 7-(2''-spiroindanyl)oxymorphone; BDBM50297170; 1',3',7,7a,8,9-Hexahydro-3,7a-dihydroxy-12-methylspiro(6H-8,9c-(iminoethano)phenanthro(4,5-bcd)furan-6,2'-(2H)inden)-5(4aH)-one (4aR-(4aalpha,7aalpha,8alpha,9calpha))-; Spiro(6H-8,9c-(iminoethano)phenanthro(4,5-bcd)furan-6,2'-(2H)inden)-5(4aH)-one, 1',3',7,7a,8,9-hexahydro-3,7a-dihydroxy-12-methyl-, (4aR-(4aalpha
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) 403.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H25NO4
IUPAC Name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methylspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-1,3-dihydroindene]-7-one
Canonical SMILES
CN1CC[C@]23[C@@H]4C(=O)C5(CC6=CC=CC=C6C5)C[C@]2([C@H]1CC7=C3C(=C(C=C7)O)O4)O
InChI
InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
InChIKey
YJWDKWRVFJZBCJ-QVJDATKISA-N
Cross-matching ID
PubChem CID
44444966
CAS Number
150380-34-0
TTD ID
D05EWZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
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 kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Aerobic oxidation of indolomorphinan without the 4,5-epoxy bridge and subsequent rearrangement of the oxidation product to spiroindolinonyl-C-normo... Bioorg Med Chem. 2009 Aug 15;17(16):5983-8.