| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172978
Max Phase: Preclinical
Molecular Formula: C29H26FN5O3S
Molecular Weight: 543.62
Associated Items:
Representations
Canonical SMILES: Nc1nccc(OCCCOc2ccc3nc(SCc4ccc(F)cc4)n(Cc4ccccc4)c(=O)c3c2)n1
Standard InChI: InChI=1S/C29H26FN5O3S/c30-22-9-7-21(8-10-22)19-39-29-33-25-12-11-23(37-15-4-16-38-26-13-14-32-28(31)34-26)17-24(25)27(36)35(29)18-20-5-2-1-3-6-20/h1-3,5-14,17H,4,15-16,18-19H2,(H2,31,32,34)
Standard InChI Key: SPTCJTZPNXWHBY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 2.2.15 869 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 543.62 | Molecular Weight (Monoisotopic): 543.1740 | AlogP: 5.10 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.15 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.16 | CX LogP: 5.93 | CX LogD: 5.92 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: -1.62 |
References
| 1. 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):