General Information of the Compound
Compound ID
CP0464718
Compound Name
3,3',5-triiodothyronamine
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Structure
Formula
C14H12I3NO2
Molecular Weight
606.967
Canonical SMILES
NCCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
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InChI
InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2
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InChIKey
KIXGKGGCXPSNDX-UHFFFAOYSA-N
CAS
4731-88-8
Physicochemical Property
logP
4.4995
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
55.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 165262
SID: 14862854
ChEMBL ID
CHEMBL201885
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03501, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 87 nM
   TI
   LI
   LO
   TS
Protein ID: PT03226, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS