| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4562674
Max Phase: Preclinical
Molecular Formula: C22H25F2N5OS
Molecular Weight: 445.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)sc2n1
Standard InChI: InChI=1S/C22H25F2N5OS/c1-12(15-9-17(24)18(10-16(15)23)29-7-5-26-6-8-29)11-27-21(30)20-19(25)14-4-3-13(2)28-22(14)31-20/h3-4,9-10,12,26H,5-8,11,25H2,1-2H3,(H,27,30)/t12-/m0/s1
Standard InChI Key: DIMLWPCIAHNRFA-LBPRGKRZSA-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: 445.54 | Molecular Weight (Monoisotopic): 445.1748 | AlogP: 3.41 | #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: 8.78 | CX LogP: 3.39 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.72 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):