| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099247
Max Phase: Preclinical
Molecular Formula: C20H29N5O4
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H29N5O4/c1-12(2)5-4-6-13(3)7-8-21-18-15-19(23-10-22-18)25(11-24-15)20-17(28)16(27)14(9-26)29-20/h5,7,10-11,14,16-17,20,26-28H,4,6,8-9H2,1-3H3,(H,21,22,23)/b13-7-/t14-,16-,17-,20-/m1/s1
Standard InChI Key: QMKYCPYBVHGYOK-DCYOKFHESA-N
Associated Targets(non-human)
Tick-borne encephalitis virus 132 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 403.48 | Molecular Weight (Monoisotopic): 403.2220 | AlogP: 1.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.72 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 1.47 |
References
| 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
Source(1):