| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779283
Max Phase: Preclinical
Molecular Formula: C19H25Cl2N5O2
Molecular Weight: 426.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12)C1CC1
Standard InChI: InChI=1S/C19H25Cl2N5O2/c1-8(2)11(9-3-4-9)23-16-12-17(25-18(21)24-16)26(7-22-12)13-10-5-19(10,6-20)15(28)14(13)27/h7-11,13-15,27-28H,3-6H2,1-2H3,(H,23,24,25)/t10-,11-,13-,14+,15+,19+/m1/s1
Standard InChI Key: HFKWBQIFPKDJSQ-XRPRFISDSA-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: 426.35 | Molecular Weight (Monoisotopic): 425.1385 | AlogP: 2.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 1.74 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: 0.41 |
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):