Details of the Drug

General Information of Drug (ID: DM4MZQW)

Drug Name
BETP
Synonyms
1371569-69-5; (4-(3-Benzyloxyphenyl)-2-ethylsulfinyl-6-(trifluoromethyl)pyrimidine; GTPL7585; SCHEMBL20657432; MolPort-035-765-832; BETP, > BCP19312; AKOS024458341; NCGC00379201-03; KB-271527; HY-103546; CS-0028074; 4-(3-Benzyloxyphenyl)-2-ethylsulfinyl-6-(trifluoromethyl)pyrimidine (BETP); 2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine; 2-(Ethylsulfinyl)-4-[3-(phenylmethoxy)phenyl]-6-(trifluoromethyl)pyrimidine
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) 406.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H17F3N2O2S
IUPAC Name
2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
Canonical SMILES
CCS(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC(=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17F3N2O2S/c1-2-28(26)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)27-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKey
NTDFYGSSDDMNHI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49868481
TTD ID
D03JQD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucagon-like peptide 1 receptor (GLP1R) TTVIMDE GLP1R_HUMAN Modulator (allosteric 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
Glucagon-like peptide 1 receptor (GLP1R) DTT GLP1R 1.25E-01 0.17 1.26
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: 7585).
2 A potentiator of orthosteric ligand activity at GLP-1R acts via covalent modification. Nat Chem Biol. 2014 Aug;10(8):629-31.