| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191653
Max Phase: Preclinical
Molecular Formula: C28H27N5O5S
Molecular Weight: 545.62
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CSc1nc2ccc(OCCCOc3ccnc(N)n3)cc2c(=O)n1Cc1ccco1
Standard InChI: InChI=1S/C28H27N5O5S/c1-35-24-8-3-2-6-19(24)18-39-28-31-23-10-9-20(36-14-5-15-38-25-11-12-30-27(29)32-25)16-22(23)26(34)33(28)17-21-7-4-13-37-21/h2-4,6-13,16H,5,14-15,17-18H2,1H3,(H2,29,30,32)
Standard InChI Key: JOPGVUPFRGTVIQ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 2.2.15 869 Activities
Toll-like receptor 8 1853 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hepatitis B virus 7925 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 545.62 | Molecular Weight (Monoisotopic): 545.1733 | AlogP: 4.56 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.52 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 4.69 | CX LogD: 4.68 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: -1.56 |
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):