| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284905
Max Phase: Preclinical
Molecular Formula: C22H23Cl2N5O3S3
Molecular Weight: 572.56
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC1CS(=O)(=O)c2cc(NC(=O)c3cnc(Sc4c(Cl)cncc4Cl)s3)ccc21
Standard InChI: InChI=1S/C22H23Cl2N5O3S3/c1-29(2)7-3-6-26-17-12-35(31,32)19-8-13(4-5-14(17)19)28-21(30)18-11-27-22(33-18)34-20-15(23)9-25-10-16(20)24/h4-5,8-11,17,26H,3,6-7,12H2,1-2H3,(H,28,30)
Standard InChI Key: BKBKTPNBWVKIQI-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: 572.56 | Molecular Weight (Monoisotopic): 571.0340 | AlogP: 4.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 8.04 | CX LogP: 3.24 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.41 |
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):