Details of the Drug

General Information of Drug (ID: DMDYNBT)

Drug Name
BS 7840
Synonyms BS 7840; CHEMBL380748
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) 331.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H25NO
IUPAC Name
2-[2-(dimethylamino)ethyl]tetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),3,5,7,12,14,16,18-octaen-2-ol
Canonical SMILES
CN(C)CCC1(C2=CC=CC=C2CCC3=C1C4=CC=CC=C4C=C3)O
InChI
InChI=1S/C23H25NO/c1-24(2)16-15-23(25)21-10-6-4-8-18(21)12-14-19-13-11-17-7-3-5-9-20(17)22(19)23/h3-11,13,25H,12,14-16H2,1-2H3
InChIKey
IUXDSDVOBHKNSE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11964445
ChEBI ID
CHEMBL380748
TTD ID
D0J9SO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Debrisoquine 4-hydroxylase (CYP2D6) TTVG215 CP2D6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J Med Chem. 2006 Apr 20;49(8):2417-30.