DIDS   

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.
2D Structure
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Physico-chemical Properties
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
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
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel