| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA473064
Max Phase: Preclinical
Molecular Formula: C26H25FN6O2
Molecular Weight: 472.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)/C=C(\c1ccc(C)cc1)c1ccc2nc(NCC(=O)NC)c(-c3ccc(F)cc3)n2n1
Standard InChI: InChI=1S/C26H25FN6O2/c1-16-4-6-17(7-5-16)20(14-23(34)28-2)21-12-13-22-31-26(30-15-24(35)29-3)25(33(22)32-21)18-8-10-19(27)11-9-18/h4-14,30H,15H2,1-3H3,(H,28,34)(H,29,35)/b20-14+
Standard InChI Key: XTYBMHXOLVOXII-XSFVSMFZSA-N
Associated Targets(non-human)
Picornaviridae 7 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 472.52 | Molecular Weight (Monoisotopic): 472.2023 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.17 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.38 |
References
| 1. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
Source
Source(1):