| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1257009
Max Phase: Preclinical
Molecular Formula: C26H42N5Na2O5P
Molecular Weight: 537.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C26H44N5O5P.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)30-25-24-26(28-20-27-25)31(21-29-24)18-19-36-22-37(33,34)35;;/h9-10,20-21H,2-8,11-19,22H2,1H3,(H2,33,34,35)(H,27,28,30,32);;/q;2*+1/p-2/b10-9-;;
Standard InChI Key: VVJBYSBFIOOZLF-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: 537.64 | Molecular Weight (Monoisotopic): 537.3080 | AlogP: 5.95 | #Rotatable Bonds: 21 |
| Polar Surface Area: 139.46 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.29 | CX Basic pKa: 2.22 | CX LogP: 4.12 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.10 | Np Likeness Score: -0.23 |
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):