| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4879317
Max Phase: Preclinical
Molecular Formula: C30H28N2
Molecular Weight: 416.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(-c2ccc3c(ccn3Cc3ccc(-c4ccncc4)cc3)c2)cc1
Standard InChI: InChI=1S/C30H28N2/c1-30(2,3)28-11-8-24(9-12-28)26-10-13-29-27(20-26)16-19-32(29)21-22-4-6-23(7-5-22)25-14-17-31-18-15-25/h4-20H,21H2,1-3H3
Standard InChI Key: UHQXKCLILWMAPL-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: 416.57 | Molecular Weight (Monoisotopic): 416.2252 | AlogP: 7.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.11 | CX LogP: 7.64 | CX LogD: 7.64 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.94 |
References
| 1. Nie S, Zhao J, Wu X, Yao Y, Wu F, Lin YL, Li X, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y.. (2021) Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease., 225 [PMID:34450494] [10.1016/j.ejmech.2021.113767] |
Source
Source(1):