ID: ALA5269942
Chembl Id: CHEMBL5269942
Max Phase: Preclinical
Molecular Formula: C21H23N3O4
Molecular Weight: 381.43
Associated Items:
Canonical SMILES: CCCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2C)cc1
Standard InChI: InChI=1S/C21H23N3O4/c1-3-4-13-26-17-11-9-16(10-12-17)20-21(24-28-23-20)22-19(25)14-27-18-8-6-5-7-15(18)2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24,25)
Standard InChI Key: ATOHEPXVJYTIFR-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: | 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: 381.43 | Molecular Weight (Monoisotopic): 381.1689 | AlogP: 4.24 | #Rotatable Bonds: 9 |
| 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: 4.62 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.61 |
| 1. 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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