| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206072
Max Phase: Preclinical
Molecular Formula: C20H10I4O5
Molecular Weight: 837.91
Associated Items:
Representations
Canonical SMILES: O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1OC1C(I)=C(O)C(I)=CC12
Standard InChI: InChI=1S/C20H10I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,9,17,25-26H
Standard InChI Key: MLVBMPNLYZRGCZ-UHFFFAOYSA-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: 837.91 | Molecular Weight (Monoisotopic): 837.6707 | AlogP: 5.93 | #Rotatable Bonds: 0 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.31 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 0.78 |
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):