Details of the Drug

General Information of Drug (ID: DMXGLST)

Drug Name
Aromatic ring compound 4
Synonyms PMID25828189-Compound-44
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 568.6
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C31H35F3N4O3
IUPAC Name
(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
Canonical SMILES
CC1=C(C=CC(=C1)N2C=C3CCCCC3=N2)C(CCC(F)(F)F)NC4=CC=C(C=C4)C(=O)N5CCC[C@H](C5)C(=O)O
InChI
InChI=1S/C31H35F3N4O3/c1-20-17-25(38-19-22-5-2-3-7-27(22)36-38)12-13-26(20)28(14-15-31(32,33)34)35-24-10-8-21(9-11-24)29(39)37-16-4-6-23(18-37)30(40)41/h8-13,17,19,23,28,35H,2-7,14-16,18H2,1H3,(H,40,41)/t23-,28?/m1/s1
InChIKey
ZEUDUNQWXOYIFC-YFIOFSHDSA-N
Cross-matching ID
PubChem CID
71767733
TTD ID
D07ZDJ

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.