Details of the Drug

General Information of Drug (ID: DMHSD8A)

Drug Name
Nitrophenyl acetate
Synonyms
Aceticacid,P-Nitrophenylester; 4-Nitrophenyl acetate; P-NITROPHENYL ACETATE; QAUUDNIGJSLPSX-UHFFFAOYSA-N; p-Acetoxynitrobenzene; p-Nitrobenzene acetate; p-Nitrophenol acetate; p-Nitrophenyl acetate (VAN); para-nitrophenyl acetate; (4-nitrophenyl) acetate; 4-Nitrophenyl acetate, 97%; 830-03-5; AI3-00496; Acetic acid 4-nitrophenyl ester; Acetic acid p-nitrophenyl ester; Acetic acid, 4-nitrophenyl ester; Acetic acid, p-nitrophenyl ester; BRN 0515874; CHEBI:82635; EINECS 212-593-5; I902J0QH9S; MFCD00007326; NSC 2633; UNII-I902J0QH9S
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 181.15
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H7NO4
IUPAC Name
(4-nitrophenyl) acetate
Canonical SMILES
CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
QAUUDNIGJSLPSX-UHFFFAOYSA-N
InChIKey
1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
Cross-matching ID
PubChem CID
13243
ChEBI ID
CHEBI:82635
CAS Number
830-03-5
INTEDE ID
DR0015

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Carboxylesterase 1 (CES1) DEB30C5 EST1_HUMAN Substrate [1]
Carbonic anhydrase II (CA2) DE1Z0MO CAH2_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldehyde dehydrogenase 1A1 (ALDH1A1) OTCUWZKB AL1A1_HUMAN Biotransformations [3]
Aldehyde dehydrogenase family 3 member B1 (ALDH3B1) OT5NEUQE AL3B1_HUMAN Protein Interaction/Cellular Processes [4]
Aldehyde dehydrogenase, dimeric NADP-preferring (ALDH3A1) OTAYZZE6 AL3A1_HUMAN Biotransformations [5]
Aldehyde dehydrogenase, mitochondrial (ALDH2) OTKJ9I3N ALDH2_HUMAN Biotransformations [5]
Carboxylesterase 3 (CES3) OT00OP43 EST3_HUMAN Biotransformations [6]
Serum paraoxonase/arylesterase 1 (PON1) OTD0Z2XO PON1_HUMAN Biotransformations [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2. Arch Biochem Biophys. 2006 Jan 1;445(1):115-23.
2 Inhibition profiling of human carbonic anhydrase II by high-throughput screening of structurally diverse, biologically active compounds. J Biomol Screen. 2006 Oct;11(7):782-91.
3 Development of a high-throughput in vitro assay to identify selective inhibitors for human ALDH1A1. Chem Biol Interact. 2015 Jun 5;234:29-37.
4 Molecular characterization, expression analysis, and role of ALDH3B1 in the cellular protection against oxidative stress. Free Radic Biol Med. 2010 Nov 15;49(9):1432-43. doi: 10.1016/j.freeradbiomed.2010.08.004. Epub 2010 Aug 10.
5 Discovery of novel regulators of aldehyde dehydrogenase isoenzymes. Chem Biol Interact. 2011 May 30;191(1-3):153-8. doi: 10.1016/j.cbi.2011.02.018. Epub 2011 Feb 22.
6 cDNA cloning, characterization and stable expression of novel human brain carboxylesterase. FEBS Lett. 1999 Sep 10;458(1):17-22.
7 In vitro efficacy of paraoxonase 1 from multiple sources against various organophosphates. Toxicol In Vitro. 2011 Jun;25(4):905-13. doi: 10.1016/j.tiv.2011.02.012. Epub 2011 Mar 5.