ID: ALA4789677
Chembl Id: CHEMBL4789677
PubChem CID: 17014063
Max Phase: Preclinical
Molecular Formula: C20H20ClN3O4
Molecular Weight: 401.85
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1C
Standard InChI: InChI=1S/C20H20ClN3O4/c1-4-26-17-8-5-14(9-13(17)3)19-20(24-28-23-19)22-18(25)11-27-15-6-7-16(21)12(2)10-15/h5-10H,4,11H2,1-3H3,(H,22,24,25)
Standard InChI Key: ZZRBFWPPJIFCSV-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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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 401.85 | Molecular Weight (Monoisotopic): 401.1142 | AlogP: 4.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.75 | CX Basic pKa: ┄ | CX LogP: 4.77 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.94 |
| 1. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H. (2020) Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family., 204 [PMID:32717481] [10.1016/j.ejmech.2020.112553] |
| 2. Hua D, Wu X.. (2022) Small-molecule inhibitors targeting small ubiquitin-like modifier pathway for the treatment of cancers and other diseases., 233 [PMID:35247754] [10.1016/j.ejmech.2022.114227] |
| 3. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y.. (2022) Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers., 241 [PMID:35939992] [10.1016/j.ejmech.2022.114650] |
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