| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282343
Max Phase: Preclinical
Molecular Formula: C21H20FN5
Molecular Weight: 361.42
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ccc3nc(C)n([C@@H]4CCc5ccc(F)cc54)c3c2)[nH]n1
Standard InChI: InChI=1S/C21H20FN5/c1-12-9-21(26-25-12)24-16-6-7-18-20(11-16)27(13(2)23-18)19-8-4-14-3-5-15(22)10-17(14)19/h3,5-7,9-11,19H,4,8H2,1-2H3,(H2,24,25,26)/t19-/m1/s1
Standard InChI Key: UVLUWTAFWTTZGT-LJQANCHMSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK2 12915 Activities
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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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 361.42 | Molecular Weight (Monoisotopic): 361.1703 | AlogP: 4.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.39 | CX LogP: 3.98 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.56 |
References
| 1. Xu P, Shen P, Yu B, Xu X, Ge R, Cheng X, Chen Q, Bian J, Li Z, Wang J.. (2020) Janus kinases (JAKs): The efficient therapeutic targets for autoimmune diseases and myeloproliferative disorders., 192 [PMID:32120325] [10.1016/j.ejmech.2020.112155] |
Source
Source(1):