| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568405
Max Phase: Preclinical
Molecular Formula: C22H24F3N5OS
Molecular Weight: 463.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F
Standard InChI: InChI=1S/C22H24F3N5OS/c1-11-3-4-13-19(26)20(32-22(13)29-11)21(31)28-6-5-12-7-15(24)18(8-14(12)23)30-9-16(25)17(10-30)27-2/h3-4,7-8,16-17,27H,5-6,9-10,26H2,1-2H3,(H,28,31)/t16-,17+/m1/s1
Standard InChI Key: SQZSNZZALOBTRY-SJORKVTESA-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: 3.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 3.35 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.49 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):