Details of the Drug

General Information of Drug (ID: DMBQY3C)

Drug Name
Inhibitor Idd 384
Synonyms
INHIBITOR IDD 384; CHEMBL240719; [2,6-dimethyl-4-(2-o-tolyl-acetylamino)-benzenesulfonyl]-glycine; I84; AC1L1CKR; BDBM50222612; DB01689; 2-(2,6-dimethyl-4-(2-o-tolylacetamido)phenylsulfonamido)acetic acid; N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine; 2-[[2,6-dimethyl-4-[[2-(2-methylphenyl)acetyl]amino]phenyl]sulfonylamino]acetic acid
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) 390.5
Topological Polar Surface Area (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H22N2O5S
IUPAC Name
2-[[2,6-dimethyl-4-[[2-(2-methylphenyl)acetyl]amino]phenyl]sulfonylamino]acetic acid
Canonical SMILES
CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C
InChI
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKey
CJKKMQCZOLCXAM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1944
DrugBank ID
DB01689
TTD ID
D00VHG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [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
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 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Long-term effect of epalrestat, an aldose reductase inhibitor, on the development of incipient diabetic nephropathy in Type 2 diabetic patients. J Diabetes Complications. 2001 Sep-Oct;15(5):241-4.
3 Inhibition of human lens aldose reductase by flavonoids, sulindac and indomethacin. Biochem Pharmacol. 1983 Jul 1;32(13):1995-8.
4 Clinical efficacy of fidarestat, a novel aldose reductase inhibitor, for diabetic peripheral neuropathy: a 52-week multicenter placebo-controlled double-blind parallel group study. Diabetes Care. 2001 Oct;24(10):1776-82.
5 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).
6 Effect of Polygonum hydropiper sulfated flavonoids on lens aldose reductase and related enzymes. J Nat Prod. 1996 Apr;59(4):443-5.
7 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.
8 Discovery of 3-[(4,5,7-trifluorobenzothiazol-2-yl)methyl]indole-N-acetic acid (lidorestat) and congeners as highly potent and selective inhibitors ... J Med Chem. 2005 May 5;48(9):3141-52.
9 A multicenter, double-blind, safety study of QR-333 for the treatment of symptomatic diabetic peripheral neuropathy. A preliminary report. J Diabetes Complications. 2005 Sep-Oct;19(5):247-53.
10 Effects of novel aldose reductase inhibitors, M16209 and M16287, on streptozotocin-induced diabetic neuropathy in rats. Eur J Pharmacol. 1991 Feb 7;193(2):185-91.