| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582996
Max Phase: Preclinical
Molecular Formula: C26H24ClN3O3
Molecular Weight: 461.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C26H24ClN3O3/c1-32-19-8-3-16(4-9-19)25-24-21(22-15-17(27)5-12-23(22)29-24)13-14-30(25)26(31)28-18-6-10-20(33-2)11-7-18/h3-12,15,25,29H,13-14H2,1-2H3,(H,28,31)
Standard InChI Key: MMZWBGOFUUIUSC-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: 461.95 | Molecular Weight (Monoisotopic): 461.1506 | AlogP: 6.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.94 |
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):