| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4784583
Max Phase: Preclinical
Molecular Formula: C18H17F3N2O3
Molecular Weight: 366.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccnc1N1CCC(COc2ccccc2C(F)(F)F)C1
Standard InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-5-1-2-6-15(14)26-11-12-7-9-23(10-12)16-13(17(24)25)4-3-8-22-16/h1-6,8,12H,7,9-11H2,(H,24,25)
Standard InChI Key: QNLJCTVDZNFMQB-UHFFFAOYSA-N
Associated Targets(Human)
Plasma retinol-binding protein 718 Activities
Transthyretin 2847 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: Unknown | 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: 366.34 | Molecular Weight (Monoisotopic): 366.1191 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.66 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.44 | CX Basic pKa: 6.55 | CX LogP: 1.99 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.43 |
References
| 1. Cioffi CL,Muthuraman P,Raja A,Varadi A,Racz B,Petrukhin K. (2020) Discovery of Bispecific Antagonists of Retinol Binding Protein 4 That Stabilize Transthyretin Tetramers: Scaffolding Hopping, Optimization, and Preclinical Pharmacological Evaluation as a Potential Therapy for Two Common Age-Related Comorbidities., 63 (19): [PMID:32878437] [10.1021/acs.jmedchem.0c00996] |
Source
Source(1):