| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799769
Max Phase: Preclinical
Molecular Formula: C24H30N6O3S
Molecular Weight: 482.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cnc3c(N4CCCC(CNC(=O)N5CCOCC5)C4)snc3c2)ccc1N
Standard InChI: InChI=1S/C24H30N6O3S/c1-32-21-12-17(4-5-19(21)25)18-11-20-22(26-14-18)23(34-28-20)30-6-2-3-16(15-30)13-27-24(31)29-7-9-33-10-8-29/h4-5,11-12,14,16H,2-3,6-10,13,15,25H2,1H3,(H,27,31)
Standard InChI Key: HFMDPMYOPDYRFW-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: 482.61 | Molecular Weight (Monoisotopic): 482.2100 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -1.41 |
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):