| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582384
Max Phase: Preclinical
Molecular Formula: C30H30ClN3O3
Molecular Weight: 516.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2cccc(CN3CCOCC3)c2)cc1
Standard InChI: InChI=1S/C30H30ClN3O3/c1-36-24-8-5-21(6-9-24)29-28-25(26-18-23(31)7-10-27(26)32-28)11-12-34(29)30(35)22-4-2-3-20(17-22)19-33-13-15-37-16-14-33/h2-10,17-18,29,32H,11-16,19H2,1H3
Standard InChI Key: JJSULASEFNWXIH-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: 516.04 | Molecular Weight (Monoisotopic): 515.1976 | AlogP: 5.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.02 | CX LogP: 5.01 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.22 |
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):