| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588575
Max Phase: Preclinical
Molecular Formula: C21H22F3N5O2S
Molecular Weight: 465.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
Standard InChI: InChI=1S/C21H22F3N5O2S/c1-31-20-15(24)9-12-17(25)18(32-21(12)28-20)19(30)27-3-2-11-8-14(23)16(10-13(11)22)29-6-4-26-5-7-29/h8-10,26H,2-7,25H2,1H3,(H,27,30)
Standard InChI Key: VUWBGLPFZDLOOO-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: 465.50 | Molecular Weight (Monoisotopic): 465.1446 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.51 | 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: 8.78 | CX LogP: 3.48 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.57 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):