ID: ALA4086637
Chembl Id: CHEMBL4086637
Cas Number: 3676-72-0
PubChem CID: 135490901
Product Number: N134947
Max Phase: Preclinical
Molecular Formula: C17H17N5O6
Molecular Weight: 387.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1
Standard InChI: InChI=1S/C17H17N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-25H,6H2,(H2,19,20,21,26,27)/t9-,11-,12-,16-/m1/s1
Standard InChI Key: WZKJANWNNBJHRS-UBEDBUPSSA-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: 387.35 | Molecular Weight (Monoisotopic): 387.1179 | AlogP: -1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.99 | CX Basic pKa: 0.43 | CX LogP: -0.92 | CX LogD: -0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.38 | 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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