| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4278343
Max Phase: Preclinical
Molecular Formula: C23H20ClN3O
Molecular Weight: 389.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1
Standard InChI: InChI=1S/C23H20ClN3O/c1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19/h3-6,8-14,21H,2,7H2,1H3,(H,27,28)/b18-14+/t21-/m0/s1
Standard InChI Key: NRDUIGWJAOKTKS-TVADFSRQSA-N
Associated Targets(Human)
Probable ubiquitin carboxyl-terminal hydrolase FAF-X 500 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: 389.89 | Molecular Weight (Monoisotopic): 389.1295 | AlogP: 5.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 1.83 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -1.17 |
References
| 1. (2016) Deubiquitinase inhibitors and methods for use of the same, |
| 2. (2016) Deubiquitinase inhibitors and methods for use of the same, |
Source
Source(1):