| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220952
Max Phase: Preclinical
Molecular Formula: C17H18N4O3S
Molecular Weight: 358.42
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ncc3c(N4CCOCC4)snc3n2)cc1OC
Standard InChI: InChI=1S/C17H18N4O3S/c1-22-13-4-3-11(9-14(13)23-2)15-18-10-12-16(19-15)20-25-17(12)21-5-7-24-8-6-21/h3-4,9-10H,5-8H2,1-2H3
Standard InChI Key: CIYGVWWWPXVFCO-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: 358.42 | Molecular Weight (Monoisotopic): 358.1100 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.31 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.28 |
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):