ID: ALA248320
Chembl Id: CHEMBL248320
PubChem CID: 44441257
Max Phase: Preclinical
Molecular Formula: C17H15IN2O6
Molecular Weight: 470.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1nc2oc(-c3ccc(I)c(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C17H15IN2O6/c18-10-2-1-8(3-11(10)22)13-4-9-6-20(17(24)19-16(9)26-13)15-5-12(23)14(7-21)25-15/h1-4,6,12,14-15,21-23H,5,7H2/t12-,14+,15+/m0/s1
Standard InChI Key: NGNSMZWUMDNDPL-NWANDNLSSA-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: 470.22 | Molecular Weight (Monoisotopic): 469.9975 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.99 | CX Basic pKa: ┄ | CX LogP: 0.97 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: 0.75 |
| 1. Chitneni SK, Deroose CM, Fonge H, Gijsbers R, Dyubankova N, Balzarini J, Debyser Z, Mortelmans L, Verbruggen AM, Bormans GM.. (2007) Synthesis and biological evaluation of an 123I-labeled bicyclic nucleoside analogue (BCNA) as potential SPECT tracer for VZV-tk reporter gene imaging., 17 (12): [PMID:17446073] [10.1016/j.bmcl.2007.03.081] |
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