Details of the Drug

General Information of Drug (ID: DMYN3IH)

Drug Name
AGI-1067
Synonyms AGZ-1067; Succinic acid 2,6-di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydroxyphenylsulfanyl)-1-methylethylsulfanyl]phenyl monoester
Indication
Disease Entry ICD 11 Status REF
Artery stenosis BD52 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 616.9
Logarithm of the Partition Coefficient (xlogp) 10.9
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C35H52O5S2
IUPAC Name
4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
InChI
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
InChIKey
RKSMVPNZHBRNNS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
216325
CAS Number
216167-82-7
UNII
J1J54V24R4
DrugBank ID
DB05399
TTD ID
D0X1VJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Second phase insulin secretion (SPI secr) TT1AVS7 NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00066898) ARISE Aggressive Reduction of Inflammation Stops Events. U.S. National Institutes of Health.
2 AGI-1067, a novel antioxidant and anti-inflammatory agent, enhances insulin release and protects mouse islets. Mol Cell Endocrinol. 2010 Jul 29;323(2):246-55.