| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877029
Max Phase: Preclinical
Molecular Formula: C24H26N6O
Molecular Weight: 414.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc3nc[nH]c3c2)cc1
Standard InChI: InChI=1S/C24H26N6O/c25-12-16-1-3-18(4-2-16)23-24(19-5-6-20-21(11-19)29-15-28-20)30-22(13-27-23)31-14-17-7-9-26-10-8-17/h1-6,11,13,15,17,26H,7-10,12,14,25H2,(H,28,29)
Standard InChI Key: MFNVTBUSEWVSOB-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: 414.51 | Molecular Weight (Monoisotopic): 414.2168 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.74 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 10.37 | CX LogP: 2.42 | CX LogD: -2.01 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.45 | 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):