| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282678
Max Phase: Preclinical
Molecular Formula: C19H13Cl2N3O5S3
Molecular Weight: 530.44
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCS(=O)(=O)c2ccccc21)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
Standard InChI: InChI=1S/C19H13Cl2N3O5S3/c20-11-8-22-9-12(21)17(11)31-19-14(24(26)27)7-15(30-19)18(25)23-13-5-6-32(28,29)16-4-2-1-3-10(13)16/h1-4,7-9,13H,5-6H2,(H,23,25)
Standard InChI Key: BZJMLHGDSZDRAU-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 530.44 | Molecular Weight (Monoisotopic): 528.9394 | AlogP: 5.16 | #Rotatable Bonds: 5 |
| 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: 12.24 | CX Basic pKa: 1.29 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.48 |
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):