| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4281827
Max Phase: Preclinical
Molecular Formula: C19H20FN5S
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)s2)CC1
Standard InChI: InChI=1S/C19H20FN5S/c1-25-10-7-13(8-11-25)18-24-16(12-2-4-14(20)5-3-12)17(26-18)15-6-9-22-19(21)23-15/h2-6,9,13H,7-8,10-11H2,1H3,(H2,21,22,23)
Standard InChI Key: RRIILXJVADXRLD-UHFFFAOYSA-N
Associated Targets(non-human)
CGMP-dependent protein kinase 80 Activities
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 369.47 | Molecular Weight (Monoisotopic): 369.1423 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.93 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.57 | CX LogP: 3.37 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.15 |
References
| 1. Tsagris DJ, Birchall K, Bouloc N, Large JM, Merritt A, Smiljanic-Hurley E, Wheldon M, Ansell KH, Kettleborough C, Whalley D, Stewart LB, Bowyer PW, Baker DA, Osborne SA.. (2018) Trisubstituted thiazoles as potent and selective inhibitors of Plasmodium falciparum protein kinase G (PfPKG)., 28 (19): [PMID:30174152] [10.1016/j.bmcl.2018.08.028] |
Source
Source(1):