| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208735
Max Phase: Preclinical
Molecular Formula: C34H31FN2O7S
Molecular Weight: 630.69
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c3sc4ccc(OC5CCCCC5)cc4n3c2=O)cc1F
Standard InChI: InChI=1S/C34H31FN2O7S/c1-43-29-13-9-20(16-26(29)35)24-18-25(31(39)36-27(34(41)42)15-19-7-10-21(38)11-8-19)33-37(32(24)40)28-17-23(12-14-30(28)45-33)44-22-5-3-2-4-6-22/h7-14,16-18,22,27,38H,2-6,15H2,1H3,(H,36,39)(H,41,42)/t27-/m0/s1
Standard InChI Key: SPUUUZHQLFLKKQ-MHZLTWQESA-N
Associated Targets(non-human)
dengue virus type 1 258 Activities
dengue virus type 3 207 Activities
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dengue virus type 4 242 Activities
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Zika virus 1028 Activities
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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 |
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Properties
| Molecular Weight: 630.69 | Molecular Weight (Monoisotopic): 630.1836 | AlogP: 6.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 126.57 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.09 | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 2.42 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.18 | Np Likeness Score: -0.47 |
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):