| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4761230
Max Phase: Preclinical
Molecular Formula: C18H17F4N3O3
Molecular Weight: 399.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)O)nc(N2CCC(COc3cc(F)ccc3C(F)(F)F)C2)n1
Standard InChI: InChI=1S/C18H17F4N3O3/c1-10-6-14(16(26)27)24-17(23-10)25-5-4-11(8-25)9-28-15-7-12(19)2-3-13(15)18(20,21)22/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,26,27)
Standard InChI Key: IZWAXBPHHZXSIV-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 |
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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: 399.34 | Molecular Weight (Monoisotopic): 399.1206 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.55 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.55 | CX Basic pKa: 5.88 | CX LogP: 2.21 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.49 |
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):