| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220693
Max Phase: Preclinical
Molecular Formula: C18H19N5O3
Molecular Weight: 353.38
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3c(N4CCOCC4)ncnc3n2)cc1OC
Standard InChI: InChI=1S/C18H19N5O3/c1-24-14-4-3-12(9-15(14)25-2)13-10-19-16-17(22-13)20-11-21-18(16)23-5-7-26-8-6-23/h3-4,9-11H,5-8H2,1-2H3
Standard InChI Key: PGSSSPADDLQHLO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase GAK 1150 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: 353.38 | Molecular Weight (Monoisotopic): 353.1488 | AlogP: 1.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.36 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.12 |
References
| 1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M.. (2022) Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery., 65 (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969] |
Source
Source(1):