| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4586751
Max Phase: Preclinical
Molecular Formula: C21H25N5O2S
Molecular Weight: 411.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(CO)ccc12
Standard InChI: InChI=1S/C21H25N5O2S/c22-18-17-6-3-15(13-27)25-21(17)29-19(18)20(28)24-8-7-14-1-4-16(5-2-14)26-11-9-23-10-12-26/h1-6,23,27H,7-13,22H2,(H,24,28)
Standard InChI Key: NZTRPFRDOXKWFY-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 28 268 Activities
Ubiquitin carboxyl-terminal hydrolase 25 268 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.53 | Molecular Weight (Monoisotopic): 411.1729 | AlogP: 1.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.51 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 1.93 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.38 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):