| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188819
Max Phase: Preclinical
Molecular Formula: C29H27N5O3S
Molecular Weight: 525.63
Associated Items:
Representations
Canonical SMILES: Nc1nccc(OCCCOc2ccc3nc(SCc4ccccc4)n(Cc4ccccc4)c(=O)c3c2)n1
Standard InChI: InChI=1S/C29H27N5O3S/c30-28-31-15-14-26(33-28)37-17-7-16-36-23-12-13-25-24(18-23)27(35)34(19-21-8-3-1-4-9-21)29(32-25)38-20-22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,19-20H2,(H2,30,31,33)
Standard InChI Key: YXKJHHBKMVSLRK-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: 525.63 | Molecular Weight (Monoisotopic): 525.1835 | AlogP: 4.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.15 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.19 | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: -1.43 |
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):