ID: ALA4751904
Chembl Id: CHEMBL4751904
PubChem CID: 162653317
Max Phase: Preclinical
Molecular Formula: C18H17F3N2O3
Molecular Weight: 366.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
Standard InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-4-1-2-6-15(13)26-11-12-8-9-23(10-12)16-7-3-5-14(22-16)17(24)25/h1-7,12H,8-11H2,(H,24,25)
Standard InChI Key: LQFSDDUNGAOWKF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.73 | CX Basic pKa: 6.08 | CX LogP: 2.53 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.49 |
| 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(1):
