ID: ALA4096114
Chembl Id: CHEMBL4096114
PubChem CID: 137655055
Max Phase: Preclinical
Molecular Formula: C16H17N3O6
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1
Standard InChI: InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15?/m1/s1
Standard InChI Key: BNXBRFDWSPXODM-WTGDJLFUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 347.33 | Molecular Weight (Monoisotopic): 347.1117 | AlogP: -0.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: | CX LogP: -1.01 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: 0.24 |
| 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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