ID: ALA4759066
Chembl Id: CHEMBL4759066
PubChem CID: 162658767
Max Phase: Preclinical
Molecular Formula: C18H19F3N4O2
Molecular Weight: 380.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(C(N)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
Standard InChI: InChI=1S/C18H19F3N4O2/c1-11-8-14(16(22)26)24-17(23-11)25-7-6-12(9-25)10-27-15-5-3-2-4-13(15)18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H2,22,26)
Standard InChI Key: OJZIIBZLOVQKAP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 380.37 | Molecular Weight (Monoisotopic): 380.1460 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.68 | CX Basic pKa: 2.73 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -1.58 |
| 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] |
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