thiochrome   Click here for help

GtoPdb Ligand ID: 348

Synonyms: thiachrome
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 91.54
Molecular weight 262.09
XLogP 1.02
No. Lipinski's rules broken 0
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Canonical SMILES OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)C
Isomeric SMILES OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)C
InChI InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
M3 receptor Hs Allosteric modulator Neutral 4.4 pKd - 1
pKd 4.4 [1]
M1 receptor Hs Allosteric modulator Neutral 4.1 pKd - 1
pKd 4.1 [1]
M4 receptor Hs Allosteric modulator Positive 4.0 pKd - 1
pKd 4.0 [1]
M2 receptor Hs Allosteric modulator Neutral 3.9 pKd - 1
pKd 3.9 [1]