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ID: ALA5268404
Max Phase: Preclinical
Molecular Formula: C18H14F2N6O2S
Molecular Weight: 416.41
Associated Items:
Representations
Canonical SMILES: CSc1ccc(OC(F)F)c(-c2n[nH]cc2NC(=O)c2cnc3cccnn23)c1
Standard InChI: InChI=1S/C18H14F2N6O2S/c1-29-10-4-5-14(28-18(19)20)11(7-10)16-12(8-22-25-16)24-17(27)13-9-21-15-3-2-6-23-26(13)15/h2-9,18H,1H3,(H,22,25)(H,24,27)
Standard InChI Key: PTYZWRDJQNYYOD-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK1 8569 Activities
Tyrosine-protein kinase JAK2 12915 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 416.41 | Molecular Weight (Monoisotopic): 416.0867 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 1.79 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -2.33 |
References
| 1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C.. (2021) Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review., 226 [PMID:34607244] [10.1016/j.ejmech.2021.113867] |
Source
Source(1):