| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4159041
Max Phase: Preclinical
Molecular Formula: C20H22F2N6OS
Molecular Weight: 432.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
Standard InChI: InChI=1S/C20H22F2N6OS/c1-11-10-26-17-16(23)18(30-20(17)27-11)19(29)25-3-2-12-8-14(22)15(9-13(12)21)28-6-4-24-5-7-28/h8-10,24H,2-7,23H2,1H3,(H,25,29)
Standard InChI Key: QIZBWAFXECHGEM-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: 432.50 | Molecular Weight (Monoisotopic): 432.1544 | AlogP: 2.24 | #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: 8.78 | CX LogP: 2.20 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.68 |
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):