ID: ALA515276
Chembl Id: CHEMBL515276
PubChem CID: 42631933
Max Phase: Preclinical
Molecular Formula: C20H18N4OS
Molecular Weight: 362.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccccc2C)s1
Standard InChI: InChI=1S/C20H18N4OS/c1-12-8-4-7-11-16(12)24-18(17-13(2)22-20(21-3)26-17)23-15-10-6-5-9-14(15)19(24)25/h4-11H,1-3H3,(H,21,22)
Standard InChI Key: CNOZEZOCALUISD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Molecular Weight: 362.46 | Molecular Weight (Monoisotopic): 362.1201 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.64 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
| 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. 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] |
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