ID: ALA4105486
Chembl Id: CHEMBL4105486
Cas Number: 80541-15-7
PubChem CID: 5270589
Max Phase: Preclinical
Molecular Formula: C10H14N2O6
Molecular Weight: 258.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
Standard InChI: InChI=1S/C10H14N2O6/c1-10(17)5(4-13)18-8(7(10)15)12-3-2-6(14)11-9(12)16/h2-3,5,7-8,13,15,17H,4H2,1H3,(H,11,14,16)/t5-,7+,8-,10-/m1/s1
Standard InChI Key: ABIRYGILOVDZHF-AMCGLFBUSA-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: 258.23 | Molecular Weight (Monoisotopic): 258.0852 | AlogP: -2.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -2.13 | CX LogD: -2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 1.58 |
| 1. Orlov AA, Drenichev MS, Oslovsky VE, Kurochkin NN, Solyev PN, Kozlovskaya LI, Palyulin VA, Karganova GG, Mikhailov SN, Osolodkin DI.. (2017) New tools in nucleoside toolbox of tick-borne encephalitis virus reproduction inhibitors., 27 (5): [PMID:28159412] [10.1016/j.bmcl.2017.01.040] |
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