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ID: ALA4544386
Max Phase: Preclinical
Molecular Formula: C17H18FN3O3S
Molecular Weight: 363.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(O)c(F)cc1-c1cc(N(C)S(C)(=O)=O)c2cn[nH]c2c1
Standard InChI: InChI=1S/C17H18FN3O3S/c1-4-10-7-17(22)14(18)8-12(10)11-5-15-13(9-19-20-15)16(6-11)21(2)25(3,23)24/h5-9,22H,4H2,1-3H3,(H,19,20)
Standard InChI Key: KAOAFTNEHBACSA-UHFFFAOYSA-N
Associated Targets(Human)
Janus Kinase (JAK) 173 Activities
Tyrosine-protein kinase TYK2 5029 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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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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Tyrosine-protein kinase JAK1 8569 Activities
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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 |
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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: 363.41 | Molecular Weight (Monoisotopic): 363.1053 | AlogP: 3.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 2.02 | CX LogP: 2.34 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.05 |
References
| 1. Ritzén A, Sørensen MD, Dack KN, Greve DR, Jerre A, Carnerup MA, Rytved KA, Bagger-Bahnsen J.. (2016) Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors., 7 (6): [PMID:27326341] [10.1021/acsmedchemlett.6b00087] |
Source
Source(1):