| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178798
Max Phase: Preclinical
Molecular Formula: C29H34N4O4S
Molecular Weight: 534.68
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CSc1nc2ccc(OCCCN3CCN(C)CC3)cc2c(=O)n1Cc1ccco1
Standard InChI: InChI=1S/C29H34N4O4S/c1-31-13-15-32(16-14-31)12-6-18-36-23-10-11-26-25(19-23)28(34)33(20-24-8-5-17-37-24)29(30-26)38-21-22-7-3-4-9-27(22)35-2/h3-5,7-11,17,19H,6,12-16,18,20-21H2,1-2H3
Standard InChI Key: XXKJRWLIRYATRK-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: 534.68 | Molecular Weight (Monoisotopic): 534.2301 | AlogP: 4.36 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.97 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 4.39 | CX LogD: 3.63 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -1.77 |
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):