| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4755863
Max Phase: Preclinical
Molecular Formula: C21H23F3N4O2
Molecular Weight: 420.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)NC2CC2)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
Standard InChI: InChI=1S/C21H23F3N4O2/c1-13-10-17(19(29)26-15-6-7-15)27-20(25-13)28-9-8-14(11-28)12-30-18-5-3-2-4-16(18)21(22,23)24/h2-5,10,14-15H,6-9,11-12H2,1H3,(H,26,29)
Standard InChI Key: MYOOJAMYRSNILV-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: 420.44 | Molecular Weight (Monoisotopic): 420.1773 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.68 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.77 | Np Likeness Score: -1.77 |
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):