| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749072
Max Phase: Preclinical
Molecular Formula: C21H28ClN7O3
Molecular Weight: 461.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C21H28ClN7O3/c22-20-27-17(26-12(9-1-2-9)10-3-4-10)13-18(28-20)29(8-25-13)14-11-7-21(11,16(31)15(14)30)19(32)24-6-5-23/h8-12,14-16,30-31H,1-7,23H2,(H,24,32)(H,26,27,28)/t11-,14-,15+,16+,21+/m1/s1
Standard InChI Key: VFTYJBOHHQWMCU-QNEDUEMWSA-N
Associated Targets(non-human)
Enterovirus A71 1246 Activities
Vero 76 245 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 461.95 | Molecular Weight (Monoisotopic): 461.1942 | AlogP: 0.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 151.21 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 9.16 | CX LogP: -0.26 | CX LogD: -2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: 0.05 |
References
| 1. Tosh DK,Toti KS,Hurst BL,Julander JG,Jacobson KA. (2020) Structure activity relationship of novel antiviral nucleosides against Enterovirus A71., 30 (23): [PMID:33031923] [10.1016/j.bmcl.2020.127599] |
Source
Source(1):