ID: ALA2074889
Max Phase: Preclinical
Molecular Formula: C15H12I3NO7S
Molecular Weight: 731.04
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Triiodothyronine sulfate
Synonyms from Alternative Forms(1):
Canonical SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O
Standard InChI: InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
Standard InChI Key: XBQYQXVJBNDCGY-LBPRGKRZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 731.04 | Molecular Weight (Monoisotopic): 730.7469 | AlogP: 3.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.15 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.82 | CX Basic pKa: 9.43 | CX LogP: 3.39 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: 0.57 |
| 1. Friesema EC, Docter R, Moerings EP, Stieger B, Hagenbuch B, Meier PJ, Krenning EP, Hennemann G, Visser TJ.. (1999) Identification of thyroid hormone transporters., 254 (1): [PMID:9918867] [10.1006/bbrc.1998.9974] |
| 2. Drug metabolism data, |
Source(2):
