| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144084
Max Phase: Preclinical
Molecular Formula: C11H15N5O5
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(=O)[nH]c(N)c21
Standard InChI: InChI=1S/C11H15N5O5/c1-16-6-4(13-11(20)14-10(6)12)5(15-16)9-8(19)7(18)3(2-17)21-9/h3,7-9,17-19H,2H2,1H3,(H3,12,13,14,20)/t3-,7-,8-,9+/m1/s1
Standard InChI Key: ZQADANSPZCMSMP-KSYZLYKTSA-N
Associated Targets(non-human)
Human respirovirus 3 1674 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: 297.27 | Molecular Weight (Monoisotopic): 297.1073 | AlogP: -2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 159.51 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: -3.24 | CX LogD: -3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: 0.68 |
References
| 1. Ghose AK, Crippen GM, Revankar GR, McKernan PA, Smee DF, Robins RK.. (1989) Analysis of the in vitro antiviral activity of certain ribonucleosides against parainfluenza virus using a novel computer aided receptor modeling procedure., 32 (4): [PMID:2539476] [10.1021/jm00124a005] |
Source
Source(1):