| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4560212
Max Phase: Preclinical
Molecular Formula: C21H17ClFN3O3S
Molecular Weight: 445.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)c2ccccc2Cl)c2cn[nH]c2c1
Standard InChI: InChI=1S/C21H17ClFN3O3S/c1-2-12-9-20(27)17(23)10-14(12)13-7-18-15(11-24-25-18)19(8-13)26-30(28,29)21-6-4-3-5-16(21)22/h3-11,26-27H,2H2,1H3,(H,24,25)
Standard InChI Key: VPIZBXRPGLRGBT-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| 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: 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: 445.90 | Molecular Weight (Monoisotopic): 445.0663 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.71 | CX Basic pKa: 2.03 | CX LogP: 4.83 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.53 |
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):