| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3578058
Max Phase: Preclinical
Molecular Formula: C21H21N3O5
Molecular Weight: 395.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](NC(=O)c3ccc4ccccc4c3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C21H21N3O5/c1-12-10-24(21(28)23-19(12)26)18-9-16(17(11-25)29-18)22-20(27)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,10,16-18,25H,9,11H2,1H3,(H,22,27)(H,23,26,28)/t16-,17+,18+/m0/s1
Standard InChI Key: BNFSUAMJZCOSER-RCCFBDPRSA-N
Associated Targets(non-human)
West Nile virus 623 Activities
Dengue virus 413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 395.42 | Molecular Weight (Monoisotopic): 395.1481 | AlogP: 1.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.01 |
References
| 1. Vernekar SK, Qiu L, Zhang J, Kankanala J, Li H, Geraghty RJ, Wang Z.. (2015) 5'-Silylated 3'-1,2,3-triazolyl Thymidine Analogues as Inhibitors of West Nile Virus and Dengue Virus., 58 (9): [PMID:25909386] [10.1021/acs.jmedchem.5b00327] |
Source
Source(1):