| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208620
Max Phase: Preclinical
Molecular Formula: C33H30N2O5S
Molecular Weight: 566.68
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1cccc(O)c1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(C3CCCCC3)cc12
Standard InChI: InChI=1S/C33H30N2O5S/c36-24-13-7-8-20(16-24)17-27(33(39)40)34-30(37)26-19-25(22-11-5-2-6-12-22)31(38)35-28-18-23(21-9-3-1-4-10-21)14-15-29(28)41-32(26)35/h2,5-8,11-16,18-19,21,27,36H,1,3-4,9-10,17H2,(H,34,37)(H,39,40)/t27-/m0/s1
Standard InChI Key: UKNGVEJIDHXAIE-MHZLTWQESA-N
Associated Targets(non-human)
dengue virus type 2 2400 Activities
Zika virus 1028 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 566.68 | Molecular Weight (Monoisotopic): 566.1875 | AlogP: 6.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.11 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.33 | CX Basic pKa: | CX LogP: 6.37 | CX LogD: 2.95 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -0.32 |
References
| 1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD.. (2021) Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors., 224 [PMID:34274831] [10.1016/j.ejmech.2021.113698] |
Source
Source(1):