| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585859
Max Phase: Preclinical
Molecular Formula: C23H28ClN5OS
Molecular Weight: 421.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3
Standard InChI: InChI=1S/C23H27N5OS.ClH/c24-20-19-18-3-1-2-16(18)14-27-23(19)30-21(20)22(29)26-9-8-15-4-6-17(7-5-15)28-12-10-25-11-13-28;/h4-7,14,25H,1-3,8-13,24H2,(H,26,29);1H
Standard InChI Key: XXLGVRZOLZNVAI-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 28 268 Activities
Ubiquitin carboxyl-terminal hydrolase 25 268 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.57 | Molecular Weight (Monoisotopic): 421.1936 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.28 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 3.62 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.46 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):