Details of the Drug

General Information of Drug (ID: DM7F3SE)

Drug Name
LU302872
Synonyms
CHEMBL102405; AC1O5FKI; SCHEMBL3894792; lu224332; BDBM50079417; L017653; 3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid; 3-[2-(3,4-Dimethoxy-phenyl)-ethoxy]-2-(4,6-dimethyl-pyrimidin-2-yloxy)-3,3-diphenyl-propionic acid; 2-[(4,6-Dimethylpyrimidine-2-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethoxy]-3,3-diphenylpropionic acid
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): 3 Molecular Weight (mw) 528.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C31H32N2O6
IUPAC Name
(2S)-3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
Canonical SMILES
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC4=CC(=C(C=C4)OC)OC)C
InChI
InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)/t28-/m1/s1
InChIKey
CLSJNXXMIVKULC-MUUNZHRXSA-N
Cross-matching ID
PubChem CID
9893800
CAS Number
204267-33-4
TTD ID
D0X1XM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [1]
Endothelin B receptor (EDNRB) TT3ZTGU EDNRB_HUMAN Antagonist [1]
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
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Influence of endothelin receptor antagonists on myocardial protein kinase C isoforms in uraemic cardiomyopathy. Clin Sci (Lond). 2002 Aug;103 Suppl 48:276S-279S.