| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176483
Max Phase: Preclinical
Molecular Formula: C20H24N6OS
Molecular Weight: 396.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
Standard InChI: InChI=1S/C20H24N6OS/c1-13-12-24-17-16(21)18(28-20(17)25-13)19(27)23-7-6-14-2-4-15(5-3-14)26-10-8-22-9-11-26/h2-5,12,22H,6-11,21H2,1H3,(H,23,27)
Standard InChI Key: DDSYMWYFBWUMQR-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 25 268 Activities
Ubiquitin carboxyl-terminal hydrolase 28 268 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: Small molecule | 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: 396.52 | Molecular Weight (Monoisotopic): 396.1732 | AlogP: 1.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.17 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 1.91 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.56 |
References
| 1. Kargbo RB.. (2017) Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases., 8 (12): [PMID:29259735] [10.1021/acsmedchemlett.7b00449] |
| 2. (2017) Thienopyrazine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(2):