| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272413
Max Phase: Preclinical
Molecular Formula: C22H22Cl2N6O4S3
Molecular Weight: 601.56
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)S(=O)(=O)CC2NCCN1CCOCC1)c1nnc(Sc2c(Cl)cncc2Cl)s1
Standard InChI: InChI=1S/C22H22Cl2N6O4S3/c23-15-10-25-11-16(24)19(15)35-22-29-28-21(36-22)20(31)27-13-1-2-14-17(12-37(32,33)18(14)9-13)26-3-4-30-5-7-34-8-6-30/h1-2,9-11,17,26H,3-8,12H2,(H,27,31)
Standard InChI Key: XKLRJJQWMPGZEG-UHFFFAOYSA-N
Associated Targets(Human)
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: 601.56 | Molecular Weight (Monoisotopic): 600.0242 | AlogP: 3.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.41 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 6.87 | CX LogP: 2.32 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -1.83 |
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):