| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188645
Max Phase: Preclinical
Molecular Formula: C23H25N7O3S
Molecular Weight: 479.57
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC(C(=O)N2CCc3nc(NC(=O)[C@H]4CCN(C#N)C4)sc3C2)[C@@H]1c1cccnc1
Standard InChI: InChI=1S/C23H25N7O3S/c1-28-19(31)9-16(20(28)14-3-2-6-25-10-14)22(33)30-8-5-17-18(12-30)34-23(26-17)27-21(32)15-4-7-29(11-15)13-24/h2-3,6,10,15-16,20H,4-5,7-9,11-12H2,1H3,(H,26,27,32)/t15-,16?,20-/m0/s1
Standard InChI Key: ZBYGNFAHZNIARF-HWYGMYFGSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L1 107 Activities
Parkinson disease protein 7 54 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 479.57 | Molecular Weight (Monoisotopic): 479.1740 | AlogP: 1.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: 4.78 | CX LogP: -0.08 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.66 | Np Likeness Score: -1.74 |
References
| 1. Jia Y, Kim RQ, Kooij R, Ovaa H, Sapmaz A, Geurink PP.. (2022) Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput., 65 (19.0): [PMID:36149939] [10.1021/acs.jmedchem.2c01113] |
Source
Source(1):