Details of the Drug

General Information of Drug (ID: DMBIF42)

Drug Name
SB-568849
Synonyms GTPL1312
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 500.6
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H31F3N2O3
IUPAC Name
N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-N-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
Canonical SMILES
CCN(CC)CCOC1=C(C=C(C=C1)N(C)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)OC
InChI
InChI=1S/C28H31F3N2O3/c1-5-33(6-2)17-18-36-25-16-15-24(19-26(25)35-4)32(3)27(34)22-9-7-20(8-10-22)21-11-13-23(14-12-21)28(29,30)31/h7-16,19H,5-6,17-18H2,1-4H3
InChIKey
JAIIZWCZERLWEK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10300618
TTD ID
D0C5RQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_HUMAN Antagonist [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
Melanin-concentrating hormone receptor 1 (MCHR1) DTT MCHR1 6.98E-01 -0.01 -0.04
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: 1312).
2 Discovery of potent and stable conformationally constrained analogues of the MCH R1 antagonist SB-568849. Bioorg Med Chem Lett. 2006 Sep 15;16(18):4872-8.