| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174196
Max Phase: Preclinical
Molecular Formula: C22H25ClF2N6OS
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1.Cl
Standard InChI: InChI=1S/C22H24F2N6OS.ClH/c1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13;/h6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31);1H
Standard InChI Key: AWHVKIOGUZXTOT-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 25 268 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 458.54 | Molecular Weight (Monoisotopic): 458.1700 | AlogP: 2.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.17 | 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: 9.78 | CX LogP: 2.72 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.35 |
References
| 1. Kargbo RB.. (2017) Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases., 8 (12): [PMID:29259735] [10.1021/acsmedchemlett.7b00449] |
Source
Source(1):