calindol   Click here for help

GtoPdb Ligand ID: 719

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 27.82
Molecular weight 300.16
XLogP 5.2
No. Lipinski's rules broken 1
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Canonical SMILES CC(c1cccc2c1cccc2)NCc1cc2c([nH]1)cccc2
Isomeric SMILES C[C@H](c1cccc2c1cccc2)NCc1cc2c([nH]1)cccc2
InChI InChI=1S/C21H20N2/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)23-18/h2-13,15,22-23H,14H2,1H3/t15-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CaS receptor Hs Allosteric modulator Positive 6.3 pKB - 1
pKB 6.3 [1]
Description: Ca2+i release
CaS receptor Hs Allosteric modulator Positive 6.0 – 6.5 pKd - 3-4
pKd 6.0 – 6.5 [3-4]
GPRC6 receptor Mm Allosteric modulator Negative ~5.0 pIC50 - 2
pIC50 ~5.0 (IC50 ~1x10-5 M) [2]
Description: This is an inferred IC50 based on 10µM of the compound inhibiting maximum L-ornithine-induced activation of GPCR6 by approximately 50% (see Fig 1B in reference).