| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878235
Max Phase: Preclinical
Molecular Formula: C24H30N6O
Molecular Weight: 418.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(-c2ncc(OCCN3CCNCC3)nc2-c2ccc(CN)cc2)cc1
Standard InChI: InChI=1S/C24H30N6O/c25-15-18-1-5-20(6-2-18)23-24(21-7-3-19(16-26)4-8-21)29-22(17-28-23)31-14-13-30-11-9-27-10-12-30/h1-8,17,27H,9-16,25-26H2
Standard InChI Key: XLMCBBNVJVEWBU-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 385 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 418.55 | Molecular Weight (Monoisotopic): 418.2481 | AlogP: 2.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.32 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.69 | CX LogP: 1.78 | CX LogD: -3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.76 |
References
| 1. Nie S, Yao Y, Wu F, Wu X, Zhao J, Hua Y, Wu J, Huo T, Lin YL, Kneubehl AR, Vogt MB, Ferreon J, Rico-Hesse R, Song Y.. (2021) Synthesis, Structure-Activity Relationships, and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease., 64 (5.0): [PMID:33596380] [10.1021/acs.jmedchem.0c02070] |
Source
Source(1):