| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA473291
Max Phase: Preclinical
Molecular Formula: C25H19ClN4OS
Molecular Weight: 458.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2c(-c3sc(Nc4ccc(Cl)cc4)nc3C)nc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C25H19ClN4OS/c1-15-7-13-19(14-8-15)30-23(29-21-6-4-3-5-20(21)24(30)31)22-16(2)27-25(32-22)28-18-11-9-17(26)10-12-18/h3-14H,1-2H3,(H,27,28)
Standard InChI Key: MLEORHKLQVXXLG-UHFFFAOYSA-N
Associated Targets(Human)
Proto-oncogene c-JUN 434 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 458.97 | Molecular Weight (Monoisotopic): 458.0968 | AlogP: 6.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 6.67 | CX LogD: 6.67 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.58 |
References
| 1. Giri RS, Thaker HM, Giordano T, Williams J, Rogers D, Sudersanam V, Vasu KK.. (2009) Design, synthesis and characterization of novel 2-(2,4-disubstituted-thiazole-5-yl)-3-aryl-3H-quinazoline-4-one derivatives as inhibitors of NF-kappaB and AP-1 mediated transcription activation and as potential anti-inflammatory agents., 44 (5): [PMID:19064304] [10.1016/j.ejmech.2008.10.031] |
Source
Source(1):