DIDS   Click here for help

GtoPdb Ligand ID: 4177

Synonyms: 4,4'-diisothiocyanostilbene-2,2'-disulphonic acid | ABC inhibitor 2 [1]
Compound class: Synthetic organic
Comment: This compound inhibits ATP-binding cassette transporter 1 (ABCA1) [3].
There is some ambiguity as to the exact structure of this compund, with both the (E) and (Z) forms reported in the literature and on supplier websites. We show the (E) bond. The (Z) is shown in PubChem CID 9548709.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 214.4
Molecular weight 453.94
XLogP 4.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES S=C=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=C=S
Isomeric SMILES S=C=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=C=S
InChI InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
InChI Key YSCNMFDFYJUPEF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
Synonyms Click here for help
4,4'-diisothiocyanostilbene-2,2'-disulphonic acid | ABC inhibitor 2 [1]
Database Links Click here for help
CAS Registry No. 53005-05-3 (source: Scifinder)
GtoPdb PubChem SID 178100996
PubChem CID 40600
Search Google for chemical match using the InChIKey YSCNMFDFYJUPEF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YSCNMFDFYJUPEF
Search UniChem for chemical match using the InChIKey YSCNMFDFYJUPEF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YSCNMFDFYJUPEF
Wikipedia DIDS