SR9011   Click here for help

GtoPdb Ligand ID: 8900

Compound class: Synthetic organic
Comment: SR9011 is an estrogen receptor β agonist [1].
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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 13
Topological polar surface area 106.96
Molecular weight 478.18
XLogP 4.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCNC(=O)N1CCC(C1)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
Isomeric SMILES CCCCCNC(=O)N1CCC(C1)CN(Cc1ccc(s1)[N+](=O)[O-])Cc1ccc(cc1)Cl
InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
InChI Key PPUYOYQTTWJTIU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide
Database Links Click here for help
BindingDB Ligand 50366239
ChEMBL Ligand CHEMBL1961797
GtoPdb PubChem SID 310264681
PubChem CID 57394021
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