| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193433
Max Phase: Preclinical
Molecular Formula: C19H20N6O2S
Molecular Weight: 396.48
Associated Items:
Representations
Canonical SMILES: N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)Cc2ccncc2)CC3)C1
Standard InChI: InChI=1S/C19H20N6O2S/c20-12-24-7-3-14(10-24)18(27)23-19-22-15-4-8-25(11-16(15)28-19)17(26)9-13-1-5-21-6-2-13/h1-2,5-6,14H,3-4,7-11H2,(H,22,23,27)/t14-/m0/s1
Standard InChI Key: IDPRHBDOVXAECX-AWEZNQCLSA-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 |
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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: 396.48 | Molecular Weight (Monoisotopic): 396.1368 | AlogP: 1.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: 5.04 | CX LogP: 0.72 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -2.15 |
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):