ID: ALA1256626
Chembl Id: CHEMBL1256626
PubChem CID: 136203786
Max Phase: Preclinical
Molecular Formula: C10H11N5O
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Synonyms: Synadenol
Canonical SMILES: Nc1c2ncnc-2ncn1/C=C1\CC1CO
Standard InChI: InChI=1S/C10H11N5O/c11-9-8-10(13-4-12-8)14-5-15(9)2-6-1-7(6)3-16/h2,4-5,7,16H,1,3,11H2/b6-2+
Standard InChI Key: CLBCBJLMNIVBFS-QHHAFSJGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 217.23 | Molecular Weight (Monoisotopic): 217.0964 | AlogP: 0.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.75 | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: 0.01 |
| 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] |
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