Details of the Drug

General Information of Drug (ID: DMR8O3X)

Drug Name

paraquat

Synonyms

1,1'-dimethyl-4,4' bipyridinium dichloride

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

186.25

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

0

Chemical Identifiers

Formula: C12H14N2+2
IUPAC Name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
Canonical SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
InChI: InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
InChIKey: INFDPOAKFNIJBF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15939
ChEBI ID: CHEMBL34905
CAS Number: 4685-14-7
TTD ID: D00CAF
VARIDT ID: DR00002

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Multidrug and toxin extrusion protein 1 (SLC47A1)	DTZGT0P	S47A1_HUMAN	Substrate	[2]
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[3]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2 (PLCB2)	OTPAHDGO	PLCB2_HUMAN	Post-Translational Modifications	[4]
10 kDa heat shock protein, mitochondrial (HSPE1)	OT7JSZLB	CH10_HUMAN	Gene/Protein Processing	[5]
5'-nucleotidase domain-containing protein 2 (NT5DC2)	OTPDRGGN	NT5D2_HUMAN	Gene/Protein Processing	[6]
60 kDa heat shock protein, mitochondrial (HSPD1)	OTTO1Y11	CH60_HUMAN	Gene/Protein Processing	[5]
A disintegrin and metalloproteinase with thrombospondin motifs 2 (ADAMTS2)	OTTK22NO	ATS2_HUMAN	Gene/Protein Processing	[7]
Aconitate hydratase, mitochondrial (ACO2)	OTF2UVNV	ACON_HUMAN	Gene/Protein Processing	[8]
Actin, aortic smooth muscle (ACTA2)	OTEDLG8E	ACTA_HUMAN	Gene/Protein Processing	[9]
Actin, cytoplasmic 1 (ACTB)	OT1MCP2F	ACTB_HUMAN	Gene/Protein Processing	[5]
Activator of apoptosis harakiri (HRK)	OTR4GWJ0	HRK_HUMAN	Gene/Protein Processing	[10]
Adiponectin receptor protein 1 (ADIPOR1)	OT65ZFZN	PAQR1_HUMAN	Gene/Protein Processing	[11]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4552).
2	Genetic variants in multidrug and toxic compound extrusion-1, hMATE1, alter transport function. Pharmacogenomics J. 2009 Apr;9(2):127-36.
3	Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
4	Suppression of ROS generation by 4,4-diaminodiphenylsulfone in non-phagocytic human diploid fibroblasts. Exp Mol Med. 2010 Mar 31;42(3):223-32. doi: 10.3858/emm.2010.42.3.024.
5	Cytotoxicity and gene array analysis of alveolar epithelial A549 cells exposed to paraquat. Chem Biol Interact. 2010 Dec 5;188(3):427-36.
6	An in vitro strategy using multiple human induced pluripotent stem cell-derived models to assess the toxicity of chemicals: A case study on paraquat. Toxicol In Vitro. 2022 Jun;81:105333. doi: 10.1016/j.tiv.2022.105333. Epub 2022 Feb 16.
7	Primary Human Hepatocyte Spheroids as Tools to Study the Hepatotoxic Potential of Non-Pharmaceutical Chemicals. Int J Mol Sci. 2021 Oct 12;22(20):11005. doi: 10.3390/ijms222011005.
8	G209A mutant alpha synuclein expression specifically enhances dopamine induced oxidative damage. Neurochem Int. 2004 Oct;45(5):669-76. doi: 10.1016/j.neuint.2004.03.029.
9	Long noncoding RNA HOTAIR functions as ceRNA to regulate MMP2 in paraquat induced lung epithelial-mesenchymal transition. Toxicology. 2021 Sep;461:152891. doi: 10.1016/j.tox.2021.152891. Epub 2021 Aug 6.
10	Identification of genes associated with paraquat-induced toxicity in SH-SY5Y cells by PCR array focused on apoptotic pathways. J Toxicol Environ Health A. 2008;71(22):1457-67. doi: 10.1080/15287390802329364.
11	Adiponectin attenuates lung fibroblasts activation and pulmonary fibrosis induced by paraquat. PLoS One. 2015 May 6;10(5):e0125169. doi: 10.1371/journal.pone.0125169. eCollection 2015.