ID: ALA5281566
Chembl Id: CHEMBL5281566
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O3
Molecular Weight: 371.82
Associated Items:
Canonical SMILES: Cc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1C
Standard InChI: InChI=1S/C19H18ClN3O3/c1-11-4-5-14(8-12(11)2)18-19(23-26-22-18)21-17(24)10-25-15-6-7-16(20)13(3)9-15/h4-9H,10H2,1-3H3,(H,21,23,24)
Standard InChI Key: OTKRBDVGBXGJNI-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: 371.82 | Molecular Weight (Monoisotopic): 371.1037 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.75 | CX Basic pKa: ┄ | CX LogP: 5.09 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.02 |
| 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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