Details of the Drug

General Information of Drug (ID: DMO9L38)

Drug Name
[3H]SB-674042
Synonyms CHEMBL2413521; [3H]SB-674042; GTPL1706
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) 452.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H21FN4O2S
IUPAC Name
[(2S)-2-[[5-(2,6-ditritiophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
Canonical SMILES
[3H]C1=C(C(=CC=C1)[3H])C2=NN=C(O2)C[C@@H]3CCCN3C(=O)C4=C(SC(=N4)C)C5=CC=CC=C5F
InChI
InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1/i8T,9T
InChIKey
HYBZWVLPALMACV-JQGZANCBSA-N
Cross-matching ID
PubChem CID
73349109
TTD ID
D08MXD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orexin receptor type 1 (HCRTR1) TT60Q8D OX1R_HUMAN Antagonist [2]
Orexin receptor type 2 (HCRTR2) TT9N02I OX2R_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 1706).
2 Mapping the binding pocket of dual antagonist almorexant to human orexin 1 and orexin 2 receptors: comparison with the selective OX1 antagonist SB-674042 and the selective OX2 antagonist N-ethyl-2-[(6-methoxy-pyridin-3-yl)-(toluene-2-sulfonyl)-amino]-N-pyridin-3-ylmethyl-acetamide (EMPA). Mol Pharmacol. 2010 Jul;78(1):81-93.
3 Biochemical and electrophysiological characterization of almorexant, a dual orexin 1 receptor (OX1)/orexin 2 receptor (OX2) antagonist: comparison ... Mol Pharmacol. 2009 Sep;76(3):618-31.