Details of the Drug

General Information of Drug (ID: DMBNAK9)

Drug Name
PMID25522065-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 461.6
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H27N3O3S
IUPAC Name
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-phenylsulfanyl-5H-pyrrolo[3,4-b]pyridin-7-one
Canonical SMILES
COC1=C(C=CC(=C1)N2CC3=C(C2=O)N=C(C=C3)SC4=CC=CC=C4)OCCN5CCCC5
InChI
InChI=1S/C26H27N3O3S/c1-31-23-17-20(10-11-22(23)32-16-15-28-13-5-6-14-28)29-18-19-9-12-24(27-25(19)26(29)30)33-21-7-3-2-4-8-21/h2-4,7-12,17H,5-6,13-16,18H2,1H3
InChIKey
PULOMQYOCPKDEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60169095
ChEBI ID
CHEMBL2337724
TTD ID
D00RUE

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 Novel MCH1 receptor antagonists: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):193-207.