Details of the Drug

General Information of Drug (ID: DM3492O)

Drug Name
MELOSMINE
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) 337.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H19NO4
IUPAC Name
14,15-dimethoxy-8,8-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,16-diol
Canonical SMILES
CC1(C2=C(C=CC(=C2)O)C3=C(C(=C(C4=C3C1=NC=C4)OC)OC)O)C
InChI
InChI=1S/C20H19NO4/c1-20(2)13-9-10(22)5-6-11(13)14-15-12(7-8-21-19(15)20)17(24-3)18(25-4)16(14)23/h5-9,22-23H,1-4H3
InChIKey
CUEIWVZJOPCMPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72329
CAS Number
81525-68-0
TTD ID
D0I0AQ

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]
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 Advances in development of dopaminergic aporphinoids. J Med Chem. 2007 Jan 25;50(2):171-81.