| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196895
Max Phase: Preclinical
Molecular Formula: C20H24N8O3S
Molecular Weight: 456.53
Associated Items:
Representations
Canonical SMILES: N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cn(CC4CCCO4)nn2)CC3)C1
Standard InChI: InChI=1S/C20H24N8O3S/c21-12-26-5-3-13(8-26)18(29)23-20-22-15-4-6-27(11-17(15)32-20)19(30)16-10-28(25-24-16)9-14-2-1-7-31-14/h10,13-14H,1-9,11H2,(H,22,23,29)/t13-,14?/m0/s1
Standard InChI Key: LYOYXMLIRWFGFD-LSLKUGRBSA-N
Associated Targets(Human)
Parkinson disease protein 7 54 Activities
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: 456.53 | Molecular Weight (Monoisotopic): 456.1692 | AlogP: 0.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.27 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 0.81 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -2.46 |
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):