| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA419420
Max Phase: Preclinical
Molecular Formula: C13H9FO3
Molecular Weight: 232.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccccc2F)ccc1O
Standard InChI: InChI=1S/C13H9FO3/c14-11-4-2-1-3-9(11)8-5-6-12(15)10(7-8)13(16)17/h1-7,15H,(H,16,17)
Standard InChI Key: LFRHISOKBMDTDQ-UHFFFAOYSA-N
Associated Targets(Human)
Transthyretin 2847 Activities
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 133 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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 |
|---|
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: 232.21 | Molecular Weight (Monoisotopic): 232.0536 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.69 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.42 |
References
| 1. Adamski-Werner SL, Palaninathan SK, Sacchettini JC, Kelly JW.. (2004) Diflunisal analogues stabilize the native state of transthyretin. Potent inhibition of amyloidogenesis., 47 (2): [PMID:14711308] [10.1021/jm030347n] |
| 2. Hannah J, Ruyle WV, Jones H, Matzuk AR, Kelly KW, Witzel BE, Holtz WJ, Houser RA, Shen TY, Sarett LH.. (1978) Novel analgesic-antiinflammatory salicylates., 21 (11): [PMID:309947] [10.1021/jm00209a001] |
| 3. Connelly S, Mortenson DE, Choi S, Wilson IA, Powers ET, Kelly JW, Johnson SM.. (2017) Semi-quantitative models for identifying potent and selective transthyretin amyloidogenesis inhibitors., 27 (15): [PMID:28625364] [10.1016/j.bmcl.2017.05.080] |
| 4. Yang Y,Borel T,de Azambuja F,Johnson D,Sorrentino JP,Udokwu C,Davis I,Liu A,Altman RA. (2021) Diflunisal Derivatives as Modulators of ACMS Decarboxylase Targeting the Tryptophan-Kynurenine Pathway., 64 (1.0): [PMID:33369426] [10.1021/acs.jmedchem.0c01762] |
Source
Source(1):