| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514873
Max Phase: Preclinical
Molecular Formula: C27H26ClN3O4
Molecular Weight: 491.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(OC)cc2OC)cc1
Standard InChI: InChI=1S/C27H26ClN3O4/c1-33-18-7-4-16(5-8-18)26-25-20(21-14-17(28)6-10-22(21)29-25)12-13-31(26)27(32)30-23-11-9-19(34-2)15-24(23)35-3/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32)
Standard InChI Key: ZXMDULRSHHXKIU-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: 491.98 | Molecular Weight (Monoisotopic): 491.1612 | AlogP: 6.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.13 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -0.99 |
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):