Details of the Drug

General Information of Drug (ID: DM86XJG)

Drug Name

MINALRESTAT

Synonyms

Minalrestat; WAY-ARI-509; 129688-50-2; Minalrestat [USAN:INN]; Spiro(isoquinoline-4(1H),3'-pyrrolidine)-1,2',3,5'(2H)-tetrone, 2-((4-bromo-2-fluorophenyl)-methyl)-6-fluoro-;; 2-(4-Bromo-2-fluorobenzyl)-6-fluorospiro(isoquinoline-4(1H),3'-pyrrolidine)-1,2',3,5'(2H)-tetrone; Spiro(isoquinoline-4(1H),3'-pyrrolidine)-1,2',3,5'(2H)-tetrone, 2-((4-Bromo-2-fluorophenyl)methyl)-6-fluoro-; Bffipt; Minalrestat (2); AC1L4RBZ; Minalrestat (USAN/INN); SCHEMBL49649; CHEMBL273910; BDBM228819; AKOS022180622; SB19712; API0013644

Indication

Disease Entry	ICD 11	Status	REF
Diabetic complication	5A2Y	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

449.2

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H11BrF2N2O4
IUPAC Name: 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
Canonical SMILES: C1C(=O)NC(=O)C12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F
InChI: InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)
InChIKey: BMHZAHGTGIZZCT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 190816
CAS Number: 129688-50-2
TTD ID: D0J6JZ

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 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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003006)
2	Minalrestat, an aldose reductase inhibitor, corrects the impaired microvascular reactivity in diabetes. J Pharmacol Exp Ther. 2003 Mar;304(3):1236-42.