| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782593
Max Phase: Preclinical
Molecular Formula: C22H20N4O2S
Molecular Weight: 404.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1ccc(-c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)cc1
Standard InChI: InChI=1S/C22H20N4O2S/c1-3-20(27)25-16-7-4-13(5-8-16)22-21-18(26-29-22)10-15(12-24-21)14-6-9-17(23)19(11-14)28-2/h4-12H,3,23H2,1-2H3,(H,25,27)
Standard InChI Key: UTBVJMMMAVPUPI-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: Unknown | 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: 404.50 | Molecular Weight (Monoisotopic): 404.1307 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: 3.86 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.13 |
References
| 1. Martinez-Gualda B,Saul S,Froeyen M,Schols D,Herdewijn P,Einav S,De Jonghe S. (2021) Discovery of 3-phenyl- and 3-N-piperidinyl-isothiazolo[4,3-b]pyridines as highly potent inhibitors of cyclin G-associated kinase., 213 [PMID:33497888] [10.1016/j.ejmech.2021.113158] |
Source
Source(1):