| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790097
Max Phase: Preclinical
Molecular Formula: C23H28N6O2S
Molecular Weight: 452.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cnc3c(N4CCCC(CNC(=O)NC5CC5)C4)snc3c2)ccc1N
Standard InChI: InChI=1S/C23H28N6O2S/c1-31-20-10-15(4-7-18(20)24)16-9-19-21(25-12-16)22(32-28-19)29-8-2-3-14(13-29)11-26-23(30)27-17-5-6-17/h4,7,9-10,12,14,17H,2-3,5-6,8,11,13,24H2,1H3,(H2,26,27,30)
Standard InChI Key: WLCRSHRWKXUPKU-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: 452.58 | Molecular Weight (Monoisotopic): 452.1994 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.35 |
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):