| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219769
Max Phase: Preclinical
Molecular Formula: C20H17N3O2
Molecular Weight: 331.38
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3c(c2)ncn3-c2ccccc2)cc1OC
Standard InChI: InChI=1S/C20H17N3O2/c1-24-18-9-8-14(11-19(18)25-2)15-10-17-20(21-12-15)23(13-22-17)16-6-4-3-5-7-16/h3-13H,1-2H3
Standard InChI Key: RKCHBVGHHUNIDT-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: 331.38 | Molecular Weight (Monoisotopic): 331.1321 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.74 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.90 |
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):