| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA398653
Max Phase: Preclinical
Molecular Formula: C14H11NO2
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nc3ccccc3o2)ccc1O
Standard InChI: InChI=1S/C14H11NO2/c1-9-8-10(6-7-12(9)16)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3
Standard InChI Key: MQORWSKSLKVFNE-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)
| 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: 225.25 | Molecular Weight (Monoisotopic): 225.0790 | AlogP: 3.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 0.20 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -0.76 |
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] |
Source
Source(1):