methyl-piperidino-pyrazole   Click here for help

GtoPdb Ligand ID: 3459

Abbreviated name: MPP
Compound class: Synthetic organic
Comment: Note that ChEMBL represents this molecule as a hydroxyl tautomer of our representation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 69.97
Molecular weight 469.24
XLogP 4.32
No. Lipinski's rules broken 0
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Canonical SMILES O=C1C=CC(=c2[nH]n(c(c2C)c2ccc(cc2)OCCN2CCCCC2)c2ccc(cc2)O)C=C1
Isomeric SMILES O=C1C=CC(=c2[nH]n(c(c2C)c2ccc(cc2)OCCN2CCCCC2)c2ccc(cc2)O)C=C1
InChI InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,30,34H,2-4,17-20H2,1H3
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Estrogen receptor-α Hs Antagonist Antagonist 8.6 pKi - 1
pKi 8.6 (Ki 2.7x10-9 M) [1]