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ID: ALA4577685
Max Phase: Preclinical
Molecular Formula: C17H19N3O3S
Molecular Weight: 345.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)Nc1cc(-c2c(C)cc(O)cc2C)cc2[nH]ncc12
Standard InChI: InChI=1S/C17H19N3O3S/c1-4-24(22,23)20-16-8-12(7-15-14(16)9-18-19-15)17-10(2)5-13(21)6-11(17)3/h5-9,20-21H,4H2,1-3H3,(H,18,19)
Standard InChI Key: HEHFJBTUIZUCRL-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: 345.42 | Molecular Weight (Monoisotopic): 345.1147 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.05 | CX Basic pKa: 2.04 | CX LogP: 2.55 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.08 |
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):