Details of the Drug

General Information of Drug (ID: DMIAXCZ)

Drug Name
Alrestatin
Synonyms
alrestatin; 51411-04-2; Alrestatine; Alrestatin [INN]; Alrestatinum [INN-Latin]; Alrestatine [INN-French]; Alrestatino [INN-Spanish]; UNII-515DHK15LG; Spectrum_001449; Tocris-0485; (1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid; (1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid; NSC 299132; BRN 0244370; AY 22284; CHEMBL63055; 515DHK15LG; NSC299132; 1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetic acid; 1H-Benz[de]isoquinoline-2(3H)-aceticacid, 1,3-dioxo-; NCGC00024613-01
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 255.22
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H9NO4
IUPAC Name
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O
InChI
InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
InChIKey
GCUCIFQCGJIRNT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2120
CAS Number
51411-04-2
DrugBank ID
DB02020
TTD ID
D03PIB

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

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.