Details of the Drug

General Information of Drug (ID: DM76CUP)

Drug Name
SECOCULARIDINE
Synonyms secocularidine; CHEMBL508081
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) 341.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H23NO4
IUPAC Name
7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol
Canonical SMILES
CN(C)CCC1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)O)OC)OC
InChI
InChI=1S/C20H23NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h5-8,11-12,22H,9-10H2,1-4H3
InChIKey
DBGGUODEECPLSS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44559879
TTD ID
D0V0RS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_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 transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Effects of various isoquinoline alkaloids on in vitro 3H-dopamine uptake by rat striatal synaptosomes. J Nat Prod. 1995 Oct;58(10):1475-84.