ID: ALA4081240
Chembl Id: CHEMBL4081240
Cas Number: 934002-35-4
PubChem CID: 16080061
Max Phase: Preclinical
Molecular Formula: C11H16N2O6
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@](C)(O)[C@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H16N2O6/c1-5-3-13(10(17)12-8(5)16)9-7(15)11(2,18)6(4-14)19-9/h3,6-7,9,14-15,18H,4H2,1-2H3,(H,12,16,17)/t6-,7+,9-,11-/m1/s1
Standard InChI Key: JOJPQTZXYKHEDF-YRCORFKGSA-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: 272.26 | Molecular Weight (Monoisotopic): 272.1008 | AlogP: -2.15 | #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: 9.95 | CX Basic pKa: | CX LogP: -1.74 | CX LogD: -1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.49 | Np Likeness Score: 1.33 |
| 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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