| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1257088
Max Phase: Preclinical
Molecular Formula: C15H16N5O6P
Molecular Weight: 393.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)c2ncn(COCCOP3(=O)OCc4ccccc4O3)c2[nH]1
Standard InChI: InChI=1S/C15H16N5O6P/c16-15-18-13-12(14(21)19-15)17-8-20(13)9-23-5-6-24-27(22)25-7-10-3-1-2-4-11(10)26-27/h1-4,8H,5-7,9H2,(H3,16,18,19,21)
Standard InChI Key: QTGJXXZGGXPMPV-UHFFFAOYSA-N
Associated Targets(non-human)
BK polyomavirus 44 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: 393.30 | Molecular Weight (Monoisotopic): 393.0838 | AlogP: 1.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 143.58 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 2.85 | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -0.32 |
References
| 1. Randhawa P, Zemlicka J, Sauerbrei A, Meier C, Hostetler KY, Beadle JR, Farasati NA, Huang Y, Bradley M.. (2008) Anti-BK virus activity of nucleoside analogs., 52 (4): [PMID:18285481] [10.1128/aac.01241-07] |
Source
Source(1):