Details of the Drug

General Information of Drug (ID: DMPOML4)

Drug Name
GBR 12530
Synonyms GBR 12530; CHEMBL203446
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) 326.5
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C25H26
IUPAC Name
2-[(8-methyl-3-bicyclo[3.2.1]oct-2-enyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
Canonical SMILES
CC1C2CCC1C=C(C2)C=C3C4=CC=CC=C4CCC5=CC=CC=C53
InChI
InChI=1S/C25H26/c1-17-21-12-13-22(17)15-18(14-21)16-25-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)25/h2-9,14,16-17,21-22H,10-13,15H2,1H3
InChIKey
RMNZMKPVCVYBDK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44409554
ChEBI ID
CHEMBL203446
TTD ID
D0X4DE
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.