Details of the Drug

General Information of Drug (ID: DMX4I9D)

Drug Name
11-Heptanoyloxy-N-n-propylnoraporphine
Synonyms CHEMBL516580; 11-Heptanoyloxy-N-n-propylnoraporphine
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) 391.5
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H33NO2
IUPAC Name
[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] heptanoate
Canonical SMILES
CCCCCCC(=O)OC1=CC=CC2=C1C3=CC=CC4=C3[C@@H](C2)N(CC4)CCC
InChI
InChI=1S/C26H33NO2/c1-3-5-6-7-14-24(28)29-23-13-9-11-20-18-22-25-19(15-17-27(22)16-4-2)10-8-12-21(25)26(20)23/h8-13,22H,3-7,14-18H2,1-2H3/t22-/m1/s1
InChIKey
KWMUKPVHQQVHLC-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
44579031
TTD ID
D0I2WQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
Dopamine D1 receptor (D1R) TTZFYLI DRD1_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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-Propylnoraporphin-11-O-yl carboxylic esters as potent dopamine D(2) and serotonin 5-HT(1A) receptor dual ligands. Bioorg Med Chem. 2008 Sep 15;16(18):8335-8.