NH-3   

GtoPdb Ligand ID: 2633

Synonyms: thyromimetic, 5b
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.9
Molecular weight 473.18
XLogP 7.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)C#Cc1ccc(cc1)[N+](=O)[O-])O
Isomeric SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(c(c1)C#Cc1ccc(cc1)[N+](=O)[O-])O
InChI InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)
InChI Key IXMROOKFPWGDGF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
Synonyms
thyromimetic, 5b
Database Links
BindingDB Ligand 18885
ChEMBL Ligand CHEMBL109279
GtoPdb PubChem SID 135650713
PubChem CID 10027822
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