Compound 1982
Identifiers
- Canonical SMILES:
N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
- IUPAC name:
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
- InChi:
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1
- InChiKey:
XUIIKFGFIJCVMT-GFCCVEGCSA-N
External links
 8730 |
 CHEMBL559 |
 T44 |
 DB00509 |
External search
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Bibliography (1)
Pharmacological data
| Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|
| 1 | 0 | 0 | 0 |
Targets
| PPI family | Best activity | Diseases | MMoA |
|---|---|---|---|
| TTR | 5.14 | amyloidosis (disease) | Stabilization |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 776.69 g/mol | |||
| HBA | 5 | |||
| HBD | 4 | |||
| HBA + HBD | 9 | |||
| AlogP | 3.73 | |||
| TPSA | 97.23 | |||
| RB | 5 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
| Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
|---|---|---|---|---|
| 1 | 1 | 0 | 0 | 0 |
Pharmacological data
| Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
|---|---|---|---|---|---|---|---|---|
| 10.1021/jm0700159 | 13 | TTHY P02766 |
|
Biochemical assay | Stagnant Acid-Mediated TTR Aggregation | pIC50 (half maximal inhibitory concentration, -log10) | 5.14 |
| Ta | Structure | Name | Drugbank ID |
|---|---|---|---|
| 1.0000 | Liothyronine I-131 | DB12425 | |
| 1.0000 | Liothyronine | DB00279 | |
| 1.0000 | Levothyroxine | DB00451 | |
| 1.0000 | Dextrothyroxine | DB00509 | |
| 0.8395 | 3,5-diiodothyropropionic acid | DB12629 | |
| 0.7654 | 3,5-Diiodotyrosine | DB03374 | |
| 0.7407 | 3-Iodo-Tyrosine | DB01758 | |
| 0.6966 | Tiratricol | DB03604 | |
| 0.6966 | Tetraiodothyroacetic acid | DB01751 | |
| 0.6322 | D-fluoromethyltyrosine F-18 | DB15296 | |
| 0.6322 | FET F-18 | DB15405 | |
| 0.5926 | D-Tyrosine | DB03839 | |
| 0.5926 | Tyrosine | DB00135 | |
| 0.5926 | Metyrosine | DB00765 | |
| 0.5882 | Methyldopa | DB00968 |