Details of the Drug

General Information of Drug (ID: DMH2LFS)

• Drug Name: Pyrazole derivative 23
• Synonyms: PMID26161824-Compound-35

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Patented	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 559.2
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 4
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 4
• Chemical Identifiers:
  Formula: C20H17BrCl2N4OSe
  IUPAC Name: 5-[5-(5-bromoselenophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-tert-butyl-1,2,4-oxadiazole
  Canonical SMILES: CC1=C(N(N=C1C2=NC(=NO2)C(C)(C)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C([Se]4)Br
  InChI: InChI=1S/C20H17BrCl2N4OSe/c1-10-16(18-24-19(26-28-18)20(2,3)4)25-27(13-6-5-11(22)9-12(13)23)17(10)14-7-8-15(21)29-14/h5-9H,1-4H3
  InChIKey: YUVJAEGOFXSXNJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24983527
  TTD ID: D0D7ZU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cannabinoid receptor 1 (CB1)	TT6OEDT	CNR1_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Obesity
• ICD Disease Classification: 5B81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cannabinoid receptor 1 (CB1)	DTT	CNR1	5.59E-02	-0.22	-0.45
Cannabinoid receptor 1 (CB1)	DTT	CNR1	7.68E-01	-0.06	-0.46

References

• [1] A comprehensive patents review on cannabinoid 1 receptor antagonists as antiobesity agents. Expert Opin Ther Pat. 2015 Oct;25(10):1093-116.