Details of the Drug

General Information of Drug (ID: DM4URBO)

Drug Name
[3H]GR 125,743
Synonyms [3H]GR125743
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 422.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H28N4O2
IUPAC Name
N-[4-methoxy-3-[4-(tritritiomethyl)piperazin-1-yl]phenyl]-3-methyl-4-pyridin-4-ylbenzamide
Canonical SMILES
[3H]C([3H])([3H])N1CCN(CC1)C2=C(C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C4=CC=NC=C4)C)OC
InChI
InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)/i2T3
InChIKey
GNOXPYACARZYMW-BHTRQJOGSA-N
Cross-matching ID
PubChem CID
53321959
TTD ID
D0A2SY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Antagonist [1]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Serotonin 5-HT1B and 5-HT1D receptors form homodimers when expressed alone and heterodimers when co-expressed. FEBS Lett. 1999 Jul 30;456(1):63-7.