Details of the Drug

General Information of Drug (ID: DMN7J43)

Drug Name
Benzo(a)pyrene
Synonyms
benzo[a]pyrene; 3,4-Benzopyrene; benzo[pqr]tetraphene; BENZO(A)PYRENE; 3,4-Benzpyrene; Benzpyrene; benzo[def]chrysene; 6,7-Benzopyrene; Benz[a]pyrene; 3,4-BP; 3,4-Benz[a]pyrene; 3,4-Benzopirene; 3,4-Benzpyren; Benzo[d,e,f]chrysene; Benz(a)pyrene; (B(a)P); B(a)P; BP; 3,4 Benzpyrene; RCRA waste number U022; Benzo(d,e,f)chrysene; 3,4-Benz(a)pyrene; NSC 21914; 3,4-Benzo(a)pyrene; B[a]p; 3,4-Benzpyren [German]; CCRIS 76; Benzo[A]-Pyrene; Benzo(def)chrysene; 3,4-benzylpyrene; 3,4-Benzopirene [Italian]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 252.3
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C20H12
IUPAC Name
benzo[a]pyrene
Canonical SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
InChI
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChIKey
FMMWHPNWAFZXNH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2336
ChEBI ID
CHEBI:29865
CAS Number
50-32-8
VARIDT ID
DR01618

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
(3R)-3-hydroxyacyl-CoA dehydrogenase (HSD17B8) OTX1DWEF DHB8_HUMAN Gene/Protein Processing [2]
(E2-independent) E3 ubiquitin-conjugating enzyme FATS (C10ORF90) OT6DNZC4 CJ090_HUMAN Post-Translational Modifications [3]
(Lyso)-N-acylphosphatidylethanolamine lipase (ABHD4) OTQK3M9X ABHD4_HUMAN Gene/Protein Processing [4]
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (CYP24A1) OTG2T749 CP24A_HUMAN Post-Translational Modifications [3]
1,4-alpha-glucan-branching enzyme (GBE1) OTK2N05B GLGB_HUMAN Gene/Protein Processing [5]
1,5-anhydro-D-fructose reductase (AKR1E2) OT7GBQEB AKCL2_HUMAN Post-Translational Modifications [3]
1-acyl-sn-glycerol-3-phosphate acyltransferase alpha (AGPAT1) OTX65INE PLCA_HUMAN Gene/Protein Processing [4]
1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2) OT5I4Y9K PLCB_HUMAN Gene/Protein Processing [4]
1-acyl-sn-glycerol-3-phosphate acyltransferase delta (AGPAT4) OT5CTQKO PLCD_HUMAN Gene/Protein Processing [6]
1-acyl-sn-glycerol-3-phosphate acyltransferase gamma (AGPAT3) OTAUR5TG PLCC_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A prediction model of substrates and non-substrates of breast cancer resistance protein (BCRP) developed by GA-CG-SVM method. Comput Biol Med. 2011 Nov;41(11):1006-13.
2 Identification of a transcriptomic signature of food-relevant genotoxins in human HepaRG hepatocarcinoma cells. Food Chem Toxicol. 2020 Jun;140:111297. doi: 10.1016/j.fct.2020.111297. Epub 2020 Mar 28.
3 Air pollution and DNA methylation alterations in lung cancer: A systematic and comparative study. Oncotarget. 2017 Jan 3;8(1):1369-1391. doi: 10.18632/oncotarget.13622.
4 Comparison of HepG2 and HepaRG by whole-genome gene expression analysis for the purpose of chemical hazard identification. Toxicol Sci. 2010 May;115(1):66-79.
5 Benzo[a]pyrene-induced changes in microRNA-mRNA networks. Chem Res Toxicol. 2012 Apr 16;25(4):838-49.
6 Transcriptional signature of human macrophages exposed to the environmental contaminant benzo(a)pyrene. Toxicol Sci. 2010 Apr;114(2):247-59.