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
ChEBI ID
CHEMBL83626
CAS Number
216167-82-7
UNII
J1J54V24R4
DrugBank ID
DB05399
TTD ID
D0X1VJ
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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.