Details of the Drug

General Information of Drug (ID: DMIOJD6)

Drug Name
Pyrrolidine derivative 7
Synonyms PMID25828189-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 591.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H32Cl2N2O4
IUPAC Name
3-[[4-[1-[(2R,4S)-4-(3,5-dichlorophenyl)-2-(6-methoxynaphthalen-2-yl)pyrrolidin-1-yl]ethyl]benzoyl]amino]propanoic acid
Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C[C@@H](C[C@@H]2C3=CC4=C(C=C3)C=C(C=C4)OC)C5=CC(=CC(=C5)Cl)Cl
InChI
InChI=1S/C33H32Cl2N2O4/c1-20(21-3-5-22(6-4-21)33(40)36-12-11-32(38)39)37-19-27(26-14-28(34)18-29(35)15-26)17-31(37)25-8-7-24-16-30(41-2)10-9-23(24)13-25/h3-10,13-16,18,20,27,31H,11-12,17,19H2,1-2H3,(H,36,40)(H,38,39)/t20?,27-,31-/m1/s1
InChIKey
MKGXNUKACRIFNF-JOPCKLHNSA-N
Cross-matching ID
PubChem CID
51042268
TTD ID
D0JY2I

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucagon receptor (GCGR) TT9O6WS GLR_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
Glucagon receptor (GCGR) DTT GCGR 7.24E-02 -0.52 -0.92
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Small molecule glucagon receptor antagonists: a patent review (2011 - 2014).Expert Opin Ther Pat. 2015 Jul;25(7):819-30.