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THYROPROPIC ACID
ID: ALA291053
Max Phase: Phase
Molecular Formula: C15H11I3O4
Molecular Weight: 635.96
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Thyropropic acid
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Standard InChI: InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
Standard InChI Key: VRORTNGXAKZJML-UHFFFAOYSA-N
Associated Targets(Human)
THRA Tclin Thyroid hormone receptor alpha (894 Activities)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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THRA Tclin Thyroid hormone receptor (146 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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PCNA Tchem Proliferating cell nuclear antigen (81 Activities)
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Associated Targets(non-human)
Gpd1 Glycerol-3-phosphate dehydrogenase (18 Activities)
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Me1 NADP-dependent malic enzyme (18 Activities)
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Rattus norvegicus (775804 Activities)
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Saccharomyces cerevisiae (19171 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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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: Yes | 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: 635.96 | Molecular Weight (Monoisotopic): 635.7792 | AlogP: 5.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.47 | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: 0.44 |
References
| 1. Ye L, Li YL, Mellström K, Mellin C, Bladh LG, Koehler K, Garg N, Garcia Collazo AM, Litten C, Husman B, Persson K, Ljunggren J, Grover G, Sleph PG, George R, Malm J.. (2003) Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1., 46 (9): [PMID:12699376] [10.1021/jm021080f] |
| 2. Zenker N, Ekpe AE, Hubbard LS.. (1992) alpha-Methylated analogues of triiodothyroalkanoic acids: synthesis and biological activity., 35 (3): [PMID:1738147] [10.1021/jm00081a017] |
| 3. Liu H, Gramatica P.. (2007) QSAR study of selective ligands for the thyroid hormone receptor beta., 15 (15): [PMID:17524652] [10.1016/j.bmc.2007.05.016] |
| 4. Valadares NF, Castilho MS, Polikarpov I, Garratt RC.. (2007) 2D QSAR studies on thyroid hormone receptor ligands., 15 (13): [PMID:17467994] [10.1016/j.bmc.2007.04.015] |
| 5. PubChem BioAssay data set, |
| 6. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 7. Actis M, Inoue A, Evison B, Perry S, Punchihewa C, Fujii N.. (2013) Small molecule inhibitors of PCNA/PIP-box interaction suppress translesion DNA synthesis., 21 (7): [PMID:23395113] [10.1016/j.bmc.2013.01.022] |
Source
Source(3):