| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA252358
Max Phase: Preclinical
Molecular Formula: C13H7Br2NO
Molecular Weight: 353.01
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(3,5-Dibromophenyl)Benzo[D]Oxazole
Synonyms from Alternative Forms(1):
Canonical SMILES: Brc1cc(Br)cc(-c2nc3ccccc3o2)c1
Standard InChI: InChI=1S/C13H7Br2NO/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H
Standard InChI Key: YSTYYRMWFJMZPX-UHFFFAOYSA-N
Associated Targets(Human)
TTR Tclin Transthyretin (2847 Activities)
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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THRA Tclin Thyroid hormone receptor (146 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 |
|---|
Properties
| Molecular Weight: 353.01 | Molecular Weight (Monoisotopic): 350.8894 | AlogP: 5.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
References
| 1. Johnson SM, Connelly S, Wilson IA, Kelly JW.. (2008) Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors., 51 (2): [PMID:18095641] [10.1021/jm0708735] |
| 2. Johnson SM, Connelly S, Wilson IA, Kelly JW.. (2008) Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies., 51 (20): [PMID:18811132] [10.1021/jm800435s] |
Source
Source(1):