1-phenylbiguanide   Click here for help

GtoPdb Ligand ID: 2284

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 102.78
Molecular weight 177.1
XLogP -0.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=Nc1ccccc1)N=C(N)N
Isomeric SMILES NC(=Nc1ccccc1)N=C(N)N
InChI InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
InChI Key CUQCMXFWIMOWRP-UHFFFAOYSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT3A Mm Agonist Partial agonist 6.2 pKi - 2
pKi 6.2 [2]
5-HT3A Hs Agonist Agonist 4.7 – 5.6 pKi - 2-3,5-7
pKi 4.7 – 5.6 [2-3,5-7]
5-HT3AB Hs Agonist Agonist 4.9 pKi - 3
pKi 4.9 [3]
5-HT3A Mm Agonist Partial agonist 4.5 pEC50 - 4
pEC50 4.5 [4]
5-HT3A Hs Agonist Agonist 4.1 pEC50 - 1
pEC50 4.1 (EC50 8x10-5 M) [1]