| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287788
Max Phase: Preclinical
Molecular Formula: C16H8BrClN4O3S3
Molecular Weight: 515.82
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(Cl)cncc2Br)s1
Standard InChI: InChI=1S/C16H8BrClN4O3S3/c17-10-6-19-7-11(18)13(10)26-16-22-21-15(27-16)14(23)20-9-2-1-8-3-4-28(24,25)12(8)5-9/h1-7H,(H,20,23)
Standard InChI Key: JAVNFNPYQLEMJV-UHFFFAOYSA-N
Associated Targets(Human)
USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 515.82 | Molecular Weight (Monoisotopic): 513.8630 | AlogP: 4.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 1.08 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.58 |
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):