TIRATRICOL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D11AX08
UNII: 29OQ9EU4R1

Structure
InChI Key UOWZUVNAGUAEQC-UHFFFAOYSA-N
Smile 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(%)
Other nuclear protein
- 25000 - - -
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
- 0-0 - - -
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
- 0-0 - - -
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 2 Nuclear hormone receptor subfamily 2 group B Nuclear hormone receptor subfamily 2 group B member 1
12000 - 1320 - -
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
- 34800 - - 42
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC10 family of sodium-bile acid co-transporters
- 6900 - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL41632
DrugBank DB03604
DrugCentral 3611
EPA CompTox DTXSID2045232
FDA SRS 29OQ9EU4R1
Guide to Pharmacology 2637
PDB 4HY
PubChem 5803
SureChEMBL SCHEMBL25149
ZINC ZINC000004217580
CONTENTS