Drug Information

General Information
Drug ID
DR00002
Drug Name
Paraquat
Synonyms
1,1'-dimethyl-4,4' bipyridinium dichloride
Drug Type
Small molecular drug
Indication Discovery agent [ICD11:N.A.] Investigative
Structure
3D MOL 2D MOL
Formula
C12H14Cl2N2
Canonical SMILES
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]
InChI
InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
InChIKey
FIKAKWIAUPDISJ-UHFFFAOYSA-L
CAS Number
CAS 1910-42-5
Pharmaceutical Properties Molecular Weight 257.16 Topological Polar Surface Area 7.8
Heavy Atom Count 16 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
PubChem CID
15938
PubChem SID
103630533 ,104338511 ,105618773 ,11533218 ,117393985 ,118844651 ,125343893 ,126691789 ,131069290 ,134979882 ,137001547 ,14823628 ,162093122 ,162183873 ,164826151 ,172821169 ,176332045 ,178101273 ,184590046 ,198941238 ,223662868 ,224904126 ,226410884 ,24862516 ,24896712 ,29283847 ,3139642 ,3525 ,48421669 ,48423695 ,49855124 ,50600032 ,51074509 ,56311438 ,56312440 ,56313135 ,56313941 ,56313944 ,56313975 ,56313980 ,56314243 ,57329195 ,57649551 ,8161969 ,85087876 ,85175095 ,87560498 ,87567351 ,89371563
ChEBI ID
CHEBI:28786
TTD Drug ID
D00CAF
DT(s) Transporting This Drug MATE1 Transporter Info Multidrug and toxin extrusion protein 1 Substrate [1]
P-GP Transporter Info P-glycoprotein 1 Substrate [2]
Drug-Transporter Activity Data
Drug-Transporter Activity Data MATE1 Transporter Info Km =169 microM Human embryonic kidney cells (HEK293)-MATE1 [1]
References
1 Genetic variants in multidrug and toxic compound extrusion-1, hMATE1, alter transport function. Pharmacogenomics J. 2009 Apr;9(2):127-36.
2 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.

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