| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782363
Max Phase: Preclinical
Molecular Formula: C22H27N5O2S
Molecular Weight: 425.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)NCC1CCCN(c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)C1
Standard InChI: InChI=1S/C22H27N5O2S/c1-3-20(28)24-11-14-5-4-8-27(13-14)22-21-18(26-30-22)9-16(12-25-21)15-6-7-17(23)19(10-15)29-2/h6-7,9-10,12,14H,3-5,8,11,13,23H2,1-2H3,(H,24,28)
Standard InChI Key: ANVVEBLJHPWZRH-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: 425.56 | Molecular Weight (Monoisotopic): 425.1885 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.18 |
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):