| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187244
Max Phase: Preclinical
Molecular Formula: C28H27N5O4S
Molecular Weight: 529.62
Associated Items:
Representations
Canonical SMILES: Nc1nccc(OCCCCOc2ccc3nc(SCc4ccccc4)n(Cc4ccco4)c(=O)c3c2)n1
Standard InChI: InChI=1S/C28H27N5O4S/c29-27-30-13-12-25(32-27)37-15-5-4-14-35-21-10-11-24-23(17-21)26(34)33(18-22-9-6-16-36-22)28(31-24)38-19-20-7-2-1-3-8-20/h1-3,6-13,16-17H,4-5,14-15,18-19H2,(H2,29,30,32)
Standard InChI Key: SGYWROVNZJXTPO-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: 529.62 | Molecular Weight (Monoisotopic): 529.1784 | AlogP: 4.94 | #Rotatable Bonds: 12 |
| Polar Surface Area: 118.29 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.03 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -1.63 |
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):