| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280373
Max Phase: Preclinical
Molecular Formula: C22H22N8O
Molecular Weight: 414.47
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
Standard InChI: InChI=1S/C22H22N8O/c1-13-18(22(2,3)30-21(29(13)4)26-27-28-30)20(31)23-15-10-11-17-16(12-15)19(25-24-17)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,23,31)(H,24,25)
Standard InChI Key: KHSAHYKLUPESPP-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: 414.47 | Molecular Weight (Monoisotopic): 414.1917 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 1.76 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -1.54 |
References
| 1. Garofalo AW, Bright J, De Lombaert S, Toda AMA, Zobel K, Andreotti D, Beato C, Bernardi S, Budassi F, Caberlotto L, Gao P, Griffante C, Liu X, Mengatto L, Migliore M, Sabbatini FM, Sava A, Serra E, Vincetti P, Zhang M, Carlisle HJ.. (2020) Selective Inhibitors of G2019S-LRRK2 Kinase Activity., 63 (23.0): [PMID:33197196] [10.1021/acs.jmedchem.0c01243] |
Source
Source(1):