Details of the Drug

General Information of Drug (ID: DMLWMZ4)

• Drug Name: MK-5596
• Synonyms: CB1 inverse agonists (obesity), Merck

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 541.9
  Logarithm of the Partition Coefficient (xlogp); 6.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C27H23Cl3N4O2
  IUPAC Name: N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
  Canonical SMILES: CC1=CC(=NN1)C(=O)N[C@@H]2CC(OC3=C2C=C(C(=N3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl)(C)C
  InChI: InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)/t23-/m1/s1
  InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
• Cross-matching ID:
  PubChem CID: 24871527
  ChEBI ID: CHEMBL1096182
  TTD ID: D0V0YM
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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	Agonist	[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] 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. (Target id: 56).