| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755230
Max Phase: Preclinical
Molecular Formula: C22H30ClN7O3
Molecular Weight: 475.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCNC(=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/C22H30ClN7O3/c23-21-28-18(27-13(10-2-3-10)11-4-5-11)14-19(29-21)30(9-26-14)15-12-8-22(12,17(32)16(15)31)20(33)25-7-1-6-24/h9-13,15-17,31-32H,1-8,24H2,(H,25,33)(H,27,28,29)/t12-,15-,16+,17+,22+/m1/s1
Standard InChI Key: RLTATLDNCJRSDK-DHTGQPOCSA-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: 475.98 | Molecular Weight (Monoisotopic): 475.2099 | AlogP: 0.83 | #Rotatable Bonds: 9 |
| 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: 13.13 | CX Basic pKa: 9.77 | CX LogP: -0.20 | CX LogD: -2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.08 |
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):