| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA428058
Max Phase: Preclinical
Molecular Formula: C17H17N3O5
Molecular Weight: 343.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1
Standard InChI: InChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)8-20(19-13)17-15(23)14(22)12(9-21)25-17/h1-5,8,12,14-15,17,21-23H,9H2,(H2,18,24)/t12-,14-,15-,17-/m1/s1
Standard InChI Key: IXSVQAIOCGFUJM-DNNBLBMLSA-N
Associated Targets(non-human)
Enterovirus C 520 Activities
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: 343.34 | Molecular Weight (Monoisotopic): 343.1168 | AlogP: -1.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: -0.02 | CX LogD: -0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: 0.12 |
References
| 1. Moriyama K, Suzuki T, Negishi K, Graci JD, Thompson CN, Cameron CE, Watanabe M.. (2008) Effects of introduction of hydrophobic group on ribavirin base on mutation induction and anti-RNA viral activity., 51 (1): [PMID:18067241] [10.1021/jm7009952] |
Source
Source(1):