Details of the Drug

General Information of Drug (ID: DMA0RI9)

Drug Name

LIDORESTAT

Synonyms

Lidorestat; 245116-90-9; IDD-676; UNII-R3734K0M7L; IDD-000676-01; {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID; CHEMBL363387; R3734K0M7L; 1H-Indole-1-aceticacid, 3-[(4,5,7-trifluoro-2-benzothiazolyl)methyl]-; 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-ACETIC ACID; 3NA; Lidorestat [USAN:INN]; 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid; 1H-Indole-1-acetic acid, 3-[(4,5,7-trifluoro-2-benzothiazolyl)methyl]-; 1H-Indole-1-acetic acid, 3-((4,5,7-trifluor

Indication

Disease Entry	ICD 11	Status	REF
Diabetic complication	5A2Y	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

376.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H11F3N2O2S
IUPAC Name: 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F
InChI: InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
InChIKey: KYHVTMFADJNSGS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 157839
CAS Number: 245116-90-9
DrugBank ID: DB07063
TTD ID: D04BFU

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	[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 complication

ICD Disease Classification

5A2Y

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	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. (Ligand id: 7411).
2	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.