ID: ALA3357927
Chembl Id: CHEMBL3357927
PubChem CID: 118722526
Max Phase: Preclinical
Molecular Formula: C15H16N4O11
Molecular Weight: 428.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](n2c(=O)[nH]c(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O
Standard InChI: InChI=1S/C15H16N4O11/c1-5(20)26-4-8-10(27-6(2)21)11(28-7(3)22)14(29-8)18-12-9(19(25)30-17-12)13(23)16-15(18)24/h8,10-11,14H,4H2,1-3H3,(H,16,23,24)/t8-,10-,11+,14+/m0/s1
Standard InChI Key: IKTHVIMWXFDOLY-HJUHTLPRSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 428.31 | Molecular Weight (Monoisotopic): 428.0816 | AlogP: -2.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 195.96 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.03 | CX Basic pKa: ┄ | CX LogP: -3.01 | CX LogD: -3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: 0.56 |
| 1. Xu X, Wang J, Yao Q.. (2015) Synthesis and quantitative structure-activity relationship (QSAR) analysis of some novel oxadiazolo[3,4-d]pyrimidine nucleosides derivatives as antiviral agents., 25 (2): [PMID:25515560] [10.1016/j.bmcl.2014.11.065] |
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