Details of the Drug

General Information of Drug (ID: DMHW93J)

Drug Name
Phenylglyoxal
Synonyms
Benzeneacetaldehyde, .alpha.-oxo-; OJUGVDODNPJEEC-UHFFFAOYSA-N; Oxo(phenyl)acetaldehyde; Oxo-phenyl-acetaldehyde; Phenyl glyoxal; alpha-oxobenzeneacetaldehyde; benzoylcarboxaldehyde; benzoylformaldehyde; glyoxal, phenyl-; phenylethanedione; phenylglyoxal; 1074-12-0; 2-oxo-2-phenyl-acetaldehyde; 2-oxo-2-phenylacetaldehyde; AI3-22132; BRN 1854721; CCRIS 966; CHEBI:88868; EINECS 214-036-1; MFCD00006959; N45G3015PA; NSC 156299; NSC 26909; NSC627436; UNII-N45G3015PA; benzeneacetaldehyde, alpha-oxo-, monohydrate
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 134.13
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H6O2
IUPAC Name
2-oxo-2-phenylacetaldehyde
Canonical SMILES
C1=CC=C(C=C1)C(=O)C=O
InChI
InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
InChIKey
OJUGVDODNPJEEC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14090
ChEBI ID
CHEMBL88868
CAS Number
1074-12-0
INTEDE ID
DR2120
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Maillard deglycase (PARK7)
Main DME 		DEPOVCH PARK7_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member A1 (AKR1A1) OTZT9NOW AK1A1_HUMAN Biotransformations [2]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [2]
Alpha-(1,6)-fucosyltransferase (FUT8) OTJJCVG1 FUT8_HUMAN Gene/Protein Processing [3]
Dehydrogenase/reductase SDR family member 11 (DHRS11) OTU3J0ZL DHR11_HUMAN Biotransformations [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Stereospecific mechanism of DJ-1 glyoxalases inferred from their hemithioacetal-containing crystal structures. FEBS J. 2014 Dec;281(24):5447-62.
2 Major differences exist in the function and tissue-specific expression of human aflatoxin B1 aldehyde reductase and the principal human aldo-keto reductase AKR1 family members. Biochem J. 1999 Oct 15;343 Pt 2(Pt 2):487-504.
3 Chemical modifications of alpha1,6-fucosyltransferase define amino acid residues of catalytic importance. Biochimie. 2003 Mar-Apr;85(3-4):303-10. doi: 10.1016/s0300-9084(03)00074-9.
4 Rabbit dehydrogenase/reductase SDR family member 11 (DHRS11): Its identity with acetohexamide reductase with broad substrate specificity and inhibitor sensitivity, different from human DHRS11. Chem Biol Interact. 2019 May 25;305:12-20. doi: 10.1016/j.cbi.2019.03.026. Epub 2019 Mar 26.