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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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).