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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.