| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472933
Max Phase: Preclinical
Molecular Formula: C22H20N4O
Molecular Weight: 356.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccnc2n1)c1ccccc1
Standard InChI: InChI=1S/C22H20N4O/c1-2-7-20(16-8-4-3-5-9-16)26-22(27)18(15-23)14-19-12-11-17-10-6-13-24-21(17)25-19/h3-6,8-14,20H,2,7H2,1H3,(H,26,27)/b18-14+/t20-/m0/s1
Standard InChI Key: JXRQVCRRGBZHRU-GJPUVDBCSA-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: 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: 356.43 | Molecular Weight (Monoisotopic): 356.1637 | AlogP: 4.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 0.41 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.98 |
References
| 1. (2016) Deubiquitinase inhibitors and methods for use of the same, |
Source
Source(1):