| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272070
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N3O5S3
Molecular Weight: 504.40
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
Standard InChI: InChI=1S/C17H11Cl2N3O5S3/c1-30(26,27)14-5-3-2-4-11(14)21-16(23)13-6-12(22(24)25)17(28-13)29-15-9(18)7-20-8-10(15)19/h2-8H,1H3,(H,21,23)
Standard InChI Key: HGUYKQCRXYQSMF-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 7 837 Activities
Ubiquitin carboxyl-terminal hydrolase 47 99 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 504.40 | Molecular Weight (Monoisotopic): 502.9238 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| 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: 12.11 | CX Basic pKa: 1.28 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.81 |
References
| 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] |
Source
Source(1):