| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559185
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O4S
Molecular Weight: 482.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2S(=O)(=O)c2ccccc2OC)cc1
Standard InChI: InChI=1S/C25H23ClN2O4S/c1-31-18-10-7-16(8-11-18)25-24-19(20-15-17(26)9-12-21(20)27-24)13-14-28(25)33(29,30)23-6-4-3-5-22(23)32-2/h3-12,15,25,27H,13-14H2,1-2H3
Standard InChI Key: OOZIQUAEDIFLKW-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: 482.99 | Molecular Weight (Monoisotopic): 482.1067 | AlogP: 5.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.96 |
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):