ID: ALA5277692
Chembl Id: CHEMBL5277692
Max Phase: Preclinical
Molecular Formula: C20H15Cl2N3O5S3
Molecular Weight: 544.46
Associated Items:
Canonical SMILES: O=C(Nc1cccc(S(=O)(=O)CC2CC2)c1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
Standard InChI: InChI=1S/C20H15Cl2N3O5S3/c21-14-8-23-9-15(22)18(14)32-20-16(25(27)28)7-17(31-20)19(26)24-12-2-1-3-13(6-12)33(29,30)10-11-4-5-11/h1-3,6-9,11H,4-5,10H2,(H,24,26)
Standard InChI Key: LMDFAGJISJLIBJ-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: 544.46 | Molecular Weight (Monoisotopic): 542.9551 | AlogP: 5.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 1.28 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -1.73 |
| 1. Li P, Liu HM.. (2020) Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors., 191 [PMID:32092586] [10.1016/j.ejmech.2020.112107] |
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