| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202883
Max Phase: Preclinical
Molecular Formula: C24H22N4O5
Molecular Weight: 446.46
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2N(Nc3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]3Cc4ccccc4N23)cc1OC
Standard InChI: InChI=1S/C24H22N4O5/c1-32-21-12-7-16(14-22(21)33-2)23-26-19-6-4-3-5-15(19)13-20(26)24(29)27(23)25-17-8-10-18(11-9-17)28(30)31/h3-12,14,20,23,25H,13H2,1-2H3/t20-,23-/m0/s1
Standard InChI Key: OJDCJAKNVPSAJQ-REWPJTCUSA-N
Associated Targets(non-human)
dengue virus type 2 2400 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 446.46 | Molecular Weight (Monoisotopic): 446.1590 | AlogP: 3.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.62 |
References
| 1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK.. (2022) Seeking heterocyclic scaffolds as antivirals against dengue virus., 240 [PMID:35816877] [10.1016/j.ejmech.2022.114576] |
Source
Source(1):