Details of the Drug

General Information of Drug (ID: DM4UHB5)

Drug Name
Nitrobenzaldehyde
Synonyms
Benzaldehyde, 4-nitro-; 4-Nitrobenzaldehyde; Benzaldehyde, p-nitro-; NX859P8MB0; p-Formylnitrobenzene; p-Nitrobenzaldehyde; p-nitro benzaldehyde; p-nitro-benzaldehyde; para-nitrobenzaldehyde; paranitrobenzaldehyde; 4-FORMYLNITROBENZENE; 4-Nitro-benzaldehyde; 4-Nitrobenzaldehydde; 4-Nitrobenzaldehyde, 99%; 4-nitro benzaldehyde; 4-nitrobenz aldehyde; 4-nitrobenzaldehyd; 4-nitrobenzaldehyde; 4-nitrobenzaldhyde; 555-16-8; AI3-52475; BXRFQSNOROATLV-UHFFFAOYSA-N; CCRIS 1675; CHEBI:66926; EINECS 209-084-5; MFCD00007346; NSC 6103; UNII-NX859P8MB0; XXH
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 151.12
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H5NO3
IUPAC Name
4-nitrobenzaldehyde
Canonical SMILES
C1=CC(=CC=C1C=O)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey
BXRFQSNOROATLV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
541
ChEBI ID
CHEMBL66926
CAS Number
555-16-8
INTEDE ID
DR0014
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
Aldo-keto reductase 1A1 (AKR1A1) DED2FW3 AK1A1_HUMAN Substrate [1]
NADPH-dependent carbonyl reductase 3 (CBR3) DEIVKZ8 CBR3_HUMAN Substrate [2]
Farnesol dehydrogenase (AKR1B15) DER0XCH AK1BF_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member A1 (AKR1A1) OTZT9NOW AK1A1_HUMAN Biotransformations [4]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [4]
Dehydrogenase/reductase SDR family member 7 (DHRS7) OTV729DT DHRS7_HUMAN Biotransformations [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The C-terminal loop of aldehyde reductase determines the substrate and inhibitor specificity. Biochemistry. 1996 Nov 12;35(45):14276-80.
2 Different functions between human monomeric carbonyl reductase 3 and carbonyl reductase 1. Mol Cell Biochem. 2008 Aug;315(1-2):113-21.
3 Functional expression of novel human and murine AKR1B genes. Chem Biol Interact. 2011 May 30;191(1-3):177-84.
4 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.
5 Biochemical properties of human dehydrogenase/reductase (SDR family) member 7. Chem Biol Interact. 2014 Jan 25;207:52-7. doi: 10.1016/j.cbi.2013.11.003. Epub 2013 Nov 16.