Details of the Drug

General Information of Drug (ID: DMYFQJL)

Drug Name
BNV-222
Synonyms
Diepalrestat choline; UNII-16AHE7410O; 16AHE7410O; CHEMBL4297277; Q27251797; 1665300-21-9; Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (5Z)-5-((2E)-2-methyl-3-phenyl-2-propen-1-ylidene)-4-oxo-2-thioxo-3-thiazolidineacetate, (5Z)-5-((2E)-2-methyl-3-phenyl-2-propen-1-ylidene)-4-oxo-2-thioxo-3-thiazolidineacetate (1:1:1)
Indication
Disease Entry ICD 11 Status REF
Diabetic neuropathy 8C0Z Phase 2/3 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 742
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 11
Chemical Identifiers
Formula
C35H39N3O7S4
IUPAC Name
2-hydroxyethyl(trimethyl)azanium;2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate;2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Canonical SMILES
C/C(=C\\C1=CC=CC=C1)/C=C\\2/C(=O)N(C(=S)S2)CC(=O)O.C/C(=C\\C1=CC=CC=C1)/C=C\\2/C(=O)N(C(=S)S2)CC(=O)[O-].C[N+](C)(C)CCO
InChI
InChI=1S/2C15H13NO3S2.C5H14NO/c2*1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-6(2,3)4-5-7/h2*2-8H,9H2,1H3,(H,17,18);7H,4-5H2,1-3H3/q;;+1/p-1/b2*10-7+,12-8-;
InChIKey
WKSNHZZSMLFYFI-UROVXFGGSA-M
Cross-matching ID
PubChem CID
117587644
CAS Number
1665300-21-9
TTD ID
D4PL6G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic neuropathy
ICD Disease Classification 8C0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02332005) 12-Month Efficacy and Safety of Diepalrestat in Adults With Diabetic Peripheral Neuropathy, a DB, Placebo-Controlled Study (DE-DPN). U.S. National Institutes of Health.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2768).