| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA158778
Max Phase: Preclinical
Molecular Formula: C15H11I4NO3
Molecular Weight: 760.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(Cc1cc(I)c(-c2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
Standard InChI: InChI=1S/C15H11I4NO3/c16-8-1-6(3-12(20)15(22)23)2-9(17)13(8)7-4-10(18)14(21)11(19)5-7/h1-2,4-5,12,21H,3,20H2,(H,22,23)
Standard InChI Key: QHDLYNFVNBCOFT-UHFFFAOYSA-N
Associated Targets(Human)
THRA Tclin Thyroid hormone receptor (146 Activities)
TTR Tclin Transthyretin (2847 Activities)
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Associated Targets(non-human)
Ttr Transthyretin (14 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 760.87 | Molecular Weight (Monoisotopic): 760.6918 | AlogP: 4.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.73 | CX Basic pKa: 9.42 | CX LogP: 3.87 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: 0.58 |
References
| 1. Rickenbacher U, McKinney JD, Oatley SJ, Blake CC.. (1986) Structurally specific binding of halogenated biphenyls to thyroxine transport protein., 29 (5): [PMID:3009810] [10.1021/jm00155a010] |
| 2. McKinney J, Fannin R, Jordan S, Chae K, Rickenbacher U, Pedersen L.. (1987) Polychlorinated biphenyls and related compound interactions with specific binding sites for thyroxine in rat liver nuclear extracts., 30 (1): [PMID:3100800] [10.1021/jm00384a014] |
Source
Source(1):