ID: ALA485904
Chembl Id: CHEMBL485904
PubChem CID: 42632173
Max Phase: Preclinical
Molecular Formula: C24H16Cl2N4OS
Molecular Weight: 479.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(Nc2ccc(Cl)cc2)sc1-c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C24H16Cl2N4OS/c1-14-21(32-24(27-14)28-17-10-6-15(25)7-11-17)22-29-20-5-3-2-4-19(20)23(31)30(22)18-12-8-16(26)9-13-18/h2-13H,1H3,(H,27,28)
Standard InChI Key: JTWNFXOZYFFYDW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 479.39 | Molecular Weight (Monoisotopic): 478.0422 | AlogP: 6.87 | #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: 6.76 | CX LogD: 6.76 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.46 |
| 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] |
| 2. Giri RS, Thaker HM, Giordano T, Chen B, Nuthalapaty S, Vasu KK, Sudarsanam V.. (2010) Synthesis and evaluation of quinazolinone derivatives as inhibitors of NF-kappaB, AP-1 mediated transcription and eIF-4E mediated translational activation: inhibitors of multi-pathways involve in cancer., 45 (9): [PMID:20557982] [10.1016/j.ejmech.2010.04.038] |
| 3. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
Source(1):
