ID: ALA3794564
Chembl Id: CHEMBL3794564
PubChem CID: 56833706
Max Phase: Preclinical
Molecular Formula: C20H22N8O4
Molecular Weight: 438.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCc4cn(Cc5ccccc5)nn4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H22N8O4/c29-9-14-16(30)17(31)20(32-14)28-11-24-15-18(22-10-23-19(15)28)21-6-13-8-27(26-25-13)7-12-4-2-1-3-5-12/h1-5,8,10-11,14,16-17,20,29-31H,6-7,9H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
Standard InChI Key: VAEZRZPSSDEDEQ-WVSUBDOOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 438.45 | Molecular Weight (Monoisotopic): 438.1764 | AlogP: -0.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.26 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 4.68 | CX LogP: -0.21 | CX LogD: -0.21 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.33 |
| 1. Drenichev MS, Oslovsky VE, Sun L, Tijsma A, Kurochkin NN, Tararov VI, Chizhov AO, Neyts J, Pannecouque C, Leyssen P, Mikhailov SN.. (2016) Modification of the length and structure of the linker of N(6)-benzyladenosine modulates its selective antiviral activity against enterovirus 71., 111 [PMID:26854380] [10.1016/j.ejmech.2016.01.036] |
Source(1):
