EHT 1864   Click here for help

GtoPdb Ligand ID: 11059

Synonyms: EHT-1864 | EHT1864
Compound class: Synthetic organic
Comment: Potent Rac family inhibitor. Marketed as EHT 1864 dihydrochloride.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 90.1
Molecular weight 508.16
XLogP 4.64
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=c1cc(occ1OCCCCCSc1ccnc2c1ccc(c2)C(F)(F)F)CN1CCOCC1
Isomeric SMILES O=c1cc(occ1OCCCCCSc1ccnc2c1ccc(c2)C(F)(F)F)CN1CCOCC1
InChI InChI=1S/C25H27F3N2O4S/c26-25(27,28)18-4-5-20-21(14-18)29-7-6-24(20)35-13-3-1-2-10-33-23-17-34-19(15-22(23)31)16-30-8-11-32-12-9-30/h4-7,14-15,17H,1-3,8-13,16H2
InChI Key MIDUFIRTIFUTQA-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel