| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4560855
Max Phase: Preclinical
Molecular Formula: C22H24F3N5OS
Molecular Weight: 463.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
Standard InChI: InChI=1S/C22H24F3N5OS/c1-13-12-16(22(23,24)25)17-18(26)19(32-21(17)29-13)20(31)28-7-6-14-2-4-15(5-3-14)30-10-8-27-9-11-30/h2-5,12,27H,6-11,26H2,1H3,(H,28,31)
Standard InChI Key: MRBYHFVOMXNULW-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 |
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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: 463.53 | Molecular Weight (Monoisotopic): 463.1654 | AlogP: 3.59 | #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: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.78 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):