Details of the Drug

General Information of Drug (ID: DME62U0)

Drug Name
(R)-(-)-2-Phenyl-apomorphine hydrochloride
Synonyms CHEMBL458397
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) 3.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H21NO2
IUPAC Name
(6aR)-6-methyl-2-phenyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Canonical SMILES
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)C5=CC=CC=C5)C(=C(C=C4)O)O
InChI
InChI=1S/C23H21NO2/c1-24-10-9-16-11-17(14-5-3-2-4-6-14)12-18-21(16)19(24)13-15-7-8-20(25)23(26)22(15)18/h2-8,11-12,19,25-26H,9-10,13H2,1H3/t19-/m1/s1
InChIKey
NJWHLJABYCIZPL-LJQANCHMSA-N
Cross-matching ID
PubChem CID
11515697
TTD ID
D0HG4U

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_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 D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and neuropharmacological evaluation of 2-aryl- and alkylapomorphines. Bioorg Med Chem. 2008 Apr 1;16(7):3773-9.