General Information of Drug (ID: DME62OQ)

Drug Name
5-oxo-1-2-4-oxadiazol biphenyl
Synonyms compound 1c [PMID: 22410249]
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): 0 Molecular Weight (mw) 423.5
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H25N3O5
IUPAC Name
(2S)-2-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl-propanoylamino]pentanoic acid
Canonical SMILES
CCC[C@@H](C(=O)O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NOC(=O)N3)C(=O)CC
InChI
InChI=1S/C23H25N3O5/c1-3-7-19(22(28)29)26(20(27)4-2)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)21-24-23(30)31-25-21/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,28,29)(H,24,25,30)/t19-/m0/s1
InChIKey
FXELTRKWYHPHAE-IBGZPJMESA-N
Cross-matching ID
PubChem CID
136218976
TTD ID
D0L2HK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_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
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of novel potent angiotensin II receptor antagonists with anti-hypertension effect. Bioorg Med Chem. 2012 Apr 15;20(8):2747-61.