Details of the Drug

General Information of Drug (ID: DM3EP59)

Drug Name
MK-7725
Synonyms BRS-3 agonists (obesity); BRS-3 agonists (obesity), Merck; Bombesin receptor subtype-3 agonists (obesity), Merck
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 615.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C25H19F6N5O5S
IUPAC Name
2-[3-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]propan-2-ol
Canonical SMILES
CC(C)(C1=NC(=NO1)C2=C3C(=CC=C2)NC4=C(CN3S(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F)C=CC(=N4)C(F)(F)F)O
InChI
InChI=1S/C25H19F6N5O5S/c1-23(2,37)22-34-21(35-41-22)16-4-3-5-17-19(16)36(12-13-6-11-18(24(26,27)28)33-20(13)32-17)42(38,39)15-9-7-14(8-10-15)40-25(29,30)31/h3-11,37H,12H2,1-2H3,(H,32,33)
InChIKey
WQQNCCUPGPFWOI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46200989
CAS Number
1034152-95-8
TTD ID
D04JSE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bombesin-like receptor 3 (BRS3) TTKYEPM BRS3_HUMAN Agonist [2]
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: 8502).
2 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: 8502).