TIRATRICOL

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Synonyms
Status
Molecule Category Free-form
ATC D11AX08 H03AA04
UNII 29OQ9EU4R1
EPA CompTox DTXSID2045232

Structure

InChI Key UOWZUVNAGUAEQC-UHFFFAOYSA-N
Smiles O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChI
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9I3O4
Molecular Weight 621.93
AlogP 4.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 66.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 1
- 0.14-0.1413 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
- 0.04074-0.15 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
370 - 200 - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- - - - 42
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
370 0.04786-0.14 200 - -
Rattus norvegicus
- - - 0.79 -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL41632
DrugBank DB03604
DrugCentral 3611
FDA SRS 29OQ9EU4R1
Guide to Pharmacology 2637
PDB 4HY
PubChem 5803
SureChEMBL SCHEMBL25149
ZINC ZINC000004217580
CONTENTS