| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266868
Max Phase: Preclinical
Molecular Formula: C28H31FN4O3
Molecular Weight: 490.58
Associated Items:
Representations
Canonical SMILES: CC1(N2CCC(c3cc4cc(NC(=O)C5CC5c5ccccn5)ncc4cc3F)CC2)COCC1O
Standard InChI: InChI=1S/C28H31FN4O3/c1-28(16-36-15-25(28)34)33-8-5-17(6-9-33)20-10-18-12-26(31-14-19(18)11-23(20)29)32-27(35)22-13-21(22)24-4-2-3-7-30-24/h2-4,7,10-12,14,17,21-22,25,34H,5-6,8-9,13,15-16H2,1H3,(H,31,32,35)
Standard InChI Key: HZPYQFHCWJKUCE-UHFFFAOYSA-N
Associated Targets(Human)
Leucine-rich repeat serine/threonine-protein kinase 2 6390 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: 490.58 | Molecular Weight (Monoisotopic): 490.2380 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 8.06 | CX LogP: 2.81 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.57 | Np Likeness Score: -0.33 |
References
| 1. Sabnis RW, Sabnis AR.. (2023) Novel C-Linked Isoquinoline Amides as LRRK2 Inhibitors for Treating Parkinson's Disease., 14 (6): [PMID:37312864] [10.1021/acsmedchemlett.3c00179] |
Source
Source(1):