ID: ALA4070618
Chembl Id: CHEMBL4070618
PubChem CID: 137638183
Max Phase: Preclinical
Molecular Formula: C20H27N5O4
Molecular Weight: 401.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)[C@H]2CC=C(CNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]1C2
Standard InChI: InChI=1S/C20H27N5O4/c1-20(2)11-4-3-10(12(20)5-11)6-21-17-14-18(23-8-22-17)25(9-24-14)19-16(28)15(27)13(7-26)29-19/h3,8-9,11-13,15-16,19,26-28H,4-7H2,1-2H3,(H,21,22,23)/t11-,12-,13+,15+,16+,19+/m0/s1
Standard InChI Key: NETQNRLMDVBQEU-OAVPVUAOSA-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: 401.47 | Molecular Weight (Monoisotopic): 401.2063 | AlogP: 0.84 | #Rotatable Bonds: 5 |
| 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: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 1.31 |
| 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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