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ID: ALA4776400
Max Phase: Preclinical
Molecular Formula: C18H18F3N7O
Molecular Weight: 405.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nn[nH]n2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
Standard InChI: InChI=1S/C18H18F3N7O/c1-11-8-14(16-24-26-27-25-16)23-17(22-11)28-7-6-12(9-28)10-29-15-5-3-2-4-13(15)18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,24,25,26,27)
Standard InChI Key: HAUPESFXXGVGPB-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: 405.38 | Molecular Weight (Monoisotopic): 405.1525 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.71 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.37 | CX Basic pKa: 1.76 | CX LogP: 3.96 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.89 |
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):