| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205657
Max Phase: Preclinical
Molecular Formula: C28H23N3O7
Molecular Weight: 513.51
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)CN2C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)C2)cc1
Standard InChI: InChI=1S/C28H23N3O7/c1-38-26-12-6-21(7-13-26)27(32)18-29-16-22(14-19-2-8-24(9-3-19)30(34)35)28(33)23(17-29)15-20-4-10-25(11-5-20)31(36)37/h2-15H,16-18H2,1H3/b22-14-,23-15-
Standard InChI Key: PSBBMSRBLRWKFA-VMTNTFKOSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 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: 513.51 | Molecular Weight (Monoisotopic): 513.1536 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.86 | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.69 |
References
| 1. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V.. (2021) A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases., 49 [PMID:34601454] [10.1016/j.bmc.2021.116415] |
Source
Source(1):