| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271884
Max Phase: Preclinical
Molecular Formula: C17H12Cl2N4O4S3
Molecular Weight: 503.41
Associated Items:
Representations
Canonical SMILES: CS(=N)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
Standard InChI: InChI=1S/C17H12Cl2N4O4S3/c1-30(20,27)10-4-2-3-9(5-10)22-16(24)14-6-13(23(25)26)17(28-14)29-15-11(18)7-21-8-12(15)19/h2-8,20H,1H3,(H,22,24)
Standard InChI Key: FULMECFHGAOBIB-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: 503.41 | Molecular Weight (Monoisotopic): 501.9398 | AlogP: 5.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 2.01 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.68 |
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):