ID: ALA4096809
Chembl Id: CHEMBL4096809
Cas Number: 20244-86-4
PubChem CID: 6474236
Max Phase: Preclinical
Molecular Formula: C11H15N5O5
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
Standard InChI: InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: OGHAROSJZRTIOK-KQYNXXCUSA-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: 297.27 | Molecular Weight (Monoisotopic): 297.1073 | AlogP: -3.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 153.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: 1.92 | CX LogP: -5.62 | CX LogD: -5.62 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: 1.18 |
| 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] |
Source(1):
