| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864216
Max Phase: Preclinical
Molecular Formula: C23H27N3O2
Molecular Weight: 377.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(CCO)cc3)cc2[nH]1
Standard InChI: InChI=1S/C23H27N3O2/c27-12-9-16-1-3-18(4-2-16)19-5-6-20-14-22(26-21(20)13-19)23(28)25-15-17-7-10-24-11-8-17/h1-6,13-14,17,24,26-27H,7-12,15H2,(H,25,28)
Standard InChI Key: XNHCMTSVDWNTBD-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: 377.49 | Molecular Weight (Monoisotopic): 377.2103 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.15 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 2.34 | CX LogD: -0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.36 |
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):