| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196847
Max Phase: Preclinical
Molecular Formula: C17H22BrN5O2S
Molecular Weight: 440.37
Associated Items:
Representations
Canonical SMILES: N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)CCCCBr)CC3)C1
Standard InChI: InChI=1S/C17H22BrN5O2S/c18-6-2-1-3-15(24)23-8-5-13-14(10-23)26-17(20-13)21-16(25)12-4-7-22(9-12)11-19/h12H,1-10H2,(H,20,21,25)/t12-/m0/s1
Standard InChI Key: NYBPGFHSKRZDCX-LBPRGKRZSA-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: 440.37 | Molecular Weight (Monoisotopic): 439.0678 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -2.05 |
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):