| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4865040
Max Phase: Preclinical
Molecular Formula: C25H31N5O
Molecular Weight: 417.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2[nH]1
Standard InChI: InChI=1S/C25H31N5O/c31-25(28-17-18-7-9-26-10-8-18)24-16-21-2-1-20(15-23(21)29-24)19-3-5-22(6-4-19)30-13-11-27-12-14-30/h1-6,15-16,18,26-27,29H,7-14,17H2,(H,28,31)
Standard InChI Key: DXCZJHHMNLLJAA-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: 417.56 | Molecular Weight (Monoisotopic): 417.2529 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.19 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 2.39 | CX LogD: -1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.88 |
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):