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
ChEBI ID
CHEMBL63055
CAS Number
51411-04-2
UNII
515DHK15LG
DrugBank ID
DB02020
TTD ID
D03PIB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.