Details of the Drug

General Information of Drug (ID: DMU6A3W)

Drug Name
[3H]GSK931145
Synonyms [3H]-GSK931145
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) 356.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H30N2O
IUPAC Name
2,6-dimethyl-N-[(S)-[1-[methyl(tritritiomethyl)amino]cyclopentyl]-phenylmethyl]benzamide
Canonical SMILES
[3H]C([3H])([3H])N(C)C1(CCCC1)[C@H](C2=CC=CC=C2)NC(=O)C3=C(C=CC=C3C)C
InChI
InChI=1S/C23H30N2O/c1-17-11-10-12-18(2)20(17)22(26)24-21(19-13-6-5-7-14-19)23(25(3)4)15-8-9-16-23/h5-7,10-14,21H,8-9,15-16H2,1-4H3,(H,24,26)/t21-/m0/s1/i3T3
InChIKey
BMXRRRIDMAIEKX-IUNCQSRSSA-N
Cross-matching ID
PubChem CID
73755091
TTD ID
D0O8LR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycine transporter GlyT-1 (SLC6A9) TTHJTF7 SC6A9_HUMAN Modulator [2]
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
Glycine transporter GlyT-1 (SLC6A9) DTT SLC6A9 4.94E-01 -0.09 -0.34
Glycine transporter GlyT-1 (SLC6A9) DTT SLC6A9 1.64E-01 -0.03 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4490).
2 Pharmacological characterisation of the GlyT-1 glycine transporter using two novel radioligands. Neuropharmacology. 2010 Nov;59(6):558-65.