Details of the Drug

General Information of Drug (ID: DMN1FIU)

Drug Name
N-isobutylnoroxymorphone
Synonyms N-isobutylnoroxymorphone; CHEMBL490418; 17-Isobutyl-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one; SCHEMBL3835355; OEQLILQNMUXCHV-XFWGSAIBSA-N
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) 343.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H25NO4
IUPAC Name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-methylpropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Canonical SMILES
CC(C)CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI
InChI=1S/C20H25NO4/c1-11(2)10-21-8-7-19-16-12-3-4-13(22)17(16)25-18(19)14(23)5-6-20(19,24)15(21)9-12/h3-4,11,15,18,22,24H,5-10H2,1-2H3/t15-,18+,19+,20-/m1/s1
InChIKey
OEQLILQNMUXCHV-XFWGSAIBSA-N
Cross-matching ID
PubChem CID
25178033
TTD ID
D08BST

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 Synthesis of N-isobutylnoroxymorphone from naltrexone by a selective cyclopropane ring opening reaction. Bioorg Med Chem Lett. 2008 Sep 15;18(18):4978-81.