DETROTHYRONINE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 46XII7C16X

Structure
InChI Key AUYYCJSJGJYCDS-GFCCVEGCSA-N
Smile N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12I3NO4
Molecular Weight 650.98
AlogP 3.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 92.78
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Ionotropic glutamate receptor NMDA receptor
- 1500 - - -
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
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
4 0-0 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 1 D006333 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL557
FDA SRS 46XII7C16X
SureChEMBL SCHEMBL8301
ZINC ZINC000003831000
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