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ID: ALA594025
Max Phase: Preclinical
Molecular Formula: C24H20FN3O4
Molecular Weight: 433.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): PF-00277343
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
Standard InChI: InChI=1S/C24H20FN3O4/c1-14-9-19(28-24(31)27-22(30)13-26-28)10-15(2)23(14)32-20-7-8-21(29)17(12-20)11-16-3-5-18(25)6-4-16/h3-10,12-13,29H,11H2,1-2H3,(H,27,30,31)
Standard InChI Key: HQXKNHQWCAXRDN-UHFFFAOYSA-N
Associated Targets(Human)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
THRA Tclin Thyroid hormone receptor alpha (894 Activities)
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THRA Tclin Thyroid hormone receptor (146 Activities)
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Liver microsomes (16955 Activities)
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Homo sapiens (32628 Activities)
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Blood (2950 Activities)
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Hepatocyte (2737 Activities)
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Skin (286 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Liver microsomes (8692 Activities)
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Hepatocyte (2621 Activities)
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Rattus norvegicus (775804 Activities)
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NIH3T3 (5395 Activities)
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Macaca arctoides (5 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: 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: 433.44 | Molecular Weight (Monoisotopic): 433.1438 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.21 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.33 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 4.45 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.68 |
References
| 1. Li JJ, Mitchell LH, Dow RL.. (2010) Thyroid receptor agonists for the treatment of androgenetic alopecia., 20 (1): [PMID:19900809] [10.1016/j.bmcl.2009.10.109] |
Source
Source(1):