| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861658
Max Phase: Preclinical
Molecular Formula: C18H21N5O
Molecular Weight: 323.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
Standard InChI: InChI=1S/C18H21N5O/c24-18(21-8-12-3-5-19-6-4-12)16-11-20-17-7-13(1-2-15(16)17)14-9-22-23-10-14/h1-2,7,9-12,19-20H,3-6,8H2,(H,21,24)(H,22,23)
Standard InChI Key: PKHMPVRSMJMQFO-UHFFFAOYSA-N
Associated Targets(non-human)
Genome polyprotein 385 Activities
Dengue virus type 2 NS3 protein 2214 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Genome polyprotein 620 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 323.40 | Molecular Weight (Monoisotopic): 323.1746 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.60 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 10.05 | CX LogP: 1.20 | CX LogD: -1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -0.98 |
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):