| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1257034
Max Phase: Preclinical
Molecular Formula: C27H44N5Na2O6P
Molecular Weight: 567.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C27H46N5O6P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-27(33)31-25-24-26(29-21-28-25)32(22-30-24)18-20-37-23-39(34,35)36;;/h9-10,21-22H,2-8,11-20,23H2,1H3,(H2,34,35,36)(H,28,29,31,33);;/q;2*+1/p-2/b10-9-;;
Standard InChI Key: DFRYVOFEIHKTAO-XXAVUKJNSA-L
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: 567.67 | Molecular Weight (Monoisotopic): 567.3186 | AlogP: 6.56 | #Rotatable Bonds: 22 |
| Polar Surface Area: 148.69 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 1.93 | CX LogP: 5.09 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.08 | Np Likeness Score: -0.17 |
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):