| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5188414
Max Phase: Preclinical
Molecular Formula: C27H25N5O4S
Molecular Weight: 515.60
Associated Items:
Representations
Canonical SMILES: Nc1nccc(OCCCOc2ccc3nc(SCc4ccccc4)n(Cc4ccco4)c(=O)c3c2)n1
Standard InChI: InChI=1S/C27H25N5O4S/c28-26-29-12-11-24(31-26)36-15-5-14-34-20-9-10-23-22(16-20)25(33)32(17-21-8-4-13-35-21)27(30-23)37-18-19-6-2-1-3-7-19/h1-4,6-13,16H,5,14-15,17-18H2,(H2,28,29,31)
Standard InChI Key: CVNWQQZGSGBLTN-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 2.2.15 869 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 515.60 | Molecular Weight (Monoisotopic): 515.1627 | AlogP: 4.55 | #Rotatable Bonds: 11 |
| 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: 5.02 | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: -1.67 |
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):