| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA251932
Max Phase: Preclinical
Molecular Formula: C13H7Br2NO2
Molecular Weight: 369.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Br)cc(-c2nc3ccccc3o2)cc1Br
Standard InChI: InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
Standard InChI Key: DMOJYCAJRLAKQW-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 |
|---|
THRA Tclin Thyroid hormone receptor (146 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 369.01 | Molecular Weight (Monoisotopic): 366.8844 | AlogP: 4.73 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.26 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: 0.15 | CX LogP: 4.58 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.68 | 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] |
| 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):