| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185185
Max Phase: Preclinical
Molecular Formula: C29H33N3O5S
Molecular Weight: 535.67
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CSc1nc2ccc(OCCCN3CCC(O)CC3)cc2c(=O)n1Cc1ccco1
Standard InChI: InChI=1S/C29H33N3O5S/c1-35-27-8-3-2-6-21(27)20-38-29-30-26-10-9-23(36-17-5-13-31-14-11-22(33)12-15-31)18-25(26)28(34)32(29)19-24-7-4-16-37-24/h2-4,6-10,16,18,22,33H,5,11-15,17,19-20H2,1H3
Standard InChI Key: BCNHNONZUYIMIL-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: 535.67 | Molecular Weight (Monoisotopic): 535.2141 | AlogP: 4.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 89.96 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 3.86 | CX LogD: 2.63 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.17 | 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):