| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4522589
Max Phase: Preclinical
Molecular Formula: C26H25N3O4S
Molecular Weight: 475.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(C)cc1
Standard InChI: InChI=1S/C26H25N3O4S/c1-15-4-6-16(7-5-15)23-22-18(19-14-17(32-2)8-9-20(19)27-22)10-12-29(23)26(31)28-21-11-13-34-24(21)25(30)33-3/h4-9,11,13-14,23,27H,10,12H2,1-3H3,(H,28,31)
Standard InChI Key: ZTXAQTUEIJEAPF-UHFFFAOYSA-N
Associated Targets(non-human)
Human gammaherpesvirus 4 1538 Activities
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: 475.57 | Molecular Weight (Monoisotopic): 475.1566 | AlogP: 5.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.61 | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.20 |
References
| 1. Tikhmyanova N, Paparoidamis N, Romero-Masters J, Feng X, Mohammed FS, Reddy PAN, Kenney SC, Lieberman PM, Salvino JM.. (2019) Development of a novel inducer for EBV lytic therapy., 29 (16): [PMID:31255485] [10.1016/j.bmcl.2019.06.034] |
Source
Source(1):