propylpyrazoletriol   Click here for help

GtoPdb Ligand ID: 2819

Abbreviated name: PPT
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 3
Rotatable bonds 5
Topological polar surface area 77.99
Molecular weight 386.16
XLogP 5.97
No. Lipinski's rules broken 1
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Canonical SMILES CCCc1c(nn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
Isomeric SMILES CCCc1c(nn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
InChI InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3
1. Kraichely DM, Sun J, Katzenellenbogen JA, Katzenellenbogen BS. (2000)
Conformational changes and coactivator recruitment by novel ligands for estrogen receptor-alpha and estrogen receptor-beta: correlations with biological character and distinct differences among SRC coactivator family members.
Endocrinology, 141 (10): 3534-45. [PMID:11014206]
2. Stauffer SR, Coletta CJ, Tedesco R, Nishiguchi G, Carlson K, Sun J, Katzenellenbogen BS, Katzenellenbogen JA. (2000)
Pyrazole ligands: structure-affinity/activity relationships and estrogen receptor-alpha-selective agonists.
J Med Chem, 43 (26): 4934-47. [PMID:11150164]