| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878840
Max Phase: Preclinical
Molecular Formula: C27H29N5O2
Molecular Weight: 455.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(-c2nc(OCCN3CCNCC3)cnc2-c2ccc(-c3ccoc3)cc2)cc1
Standard InChI: InChI=1S/C27H29N5O2/c28-17-20-1-3-23(4-2-20)27-26(22-7-5-21(6-8-22)24-9-15-33-19-24)30-18-25(31-27)34-16-14-32-12-10-29-11-13-32/h1-9,15,18-19,29H,10-14,16-17,28H2
Standard InChI Key: HEVIKSSYJLTYMI-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: 455.56 | Molecular Weight (Monoisotopic): 455.2321 | AlogP: 3.81 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.44 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.51 | CX LogP: 3.44 | CX LogD: -0.16 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -0.58 |
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):