| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555299
Max Phase: Preclinical
Molecular Formula: C26H29N3O2S2
Molecular Weight: 479.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1ccc2nc(SCc3ccccc3)n(Cc3cccs3)c(=O)c2c1
Standard InChI: InChI=1S/C26H29N3O2S2/c1-3-28(4-2)14-15-31-21-12-13-24-23(17-21)25(30)29(18-22-11-8-16-32-22)26(27-24)33-19-20-9-6-5-7-10-20/h5-13,16-17H,3-4,14-15,18-19H2,1-2H3
Standard InChI Key: NHOYLZLUASCDAH-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 2.2.15 869 Activities
Associated Targets(non-human)
Core antigen 581 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 479.67 | Molecular Weight (Monoisotopic): 479.1701 | AlogP: 5.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 47.36 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.27 | CX LogP: 6.20 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -2.22 |
References
| 1. Qiu J, Chen W, Zhang Y, Zhou Q, Chen J, Yang L, Gao J, Gu X, Tang D.. (2019) Assessment of quinazolinone derivatives as novel non-nucleoside hepatitis B virus inhibitors., 176 [PMID:31091479] [10.1016/j.ejmech.2019.05.014] |
| 2. Qiu J, Zhou Q, Zou Y, Li S, Yang L, Chen W, Gao J, Gu X.. (2022) Design and synthesis of novel quinazolinone derivatives as anti-HBV agents with TLR8 agonist effect., 231 [PMID:35123297] [10.1016/j.ejmech.2022.114159] |
Source
Source(1):