| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196240
Max Phase: Preclinical
Molecular Formula: C17H13FN6O4S
Molecular Weight: 416.39
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
Standard InChI: InChI=1S/C17H13FN6O4S/c18-12-8-20-16(22-9-2-1-3-11(6-9)29(19,26)27)24-15(12)21-10-4-5-14-13(7-10)23-17(25)28-14/h1-8H,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)
Standard InChI Key: RGUBECCEVPEUTR-UHFFFAOYSA-N
Associated Targets(Human)
JAK3/JAK1 270 Activities
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: 416.39 | Molecular Weight (Monoisotopic): 416.0703 | AlogP: 2.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 156.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: 1.76 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.74 |
References
| 1. Chen Y, Li H, Yen R, Heckrodt TJ, McMurtrie D, Singh R, Taylor V, Masuda ES, Park G, Payan DG.. (2022) Optimization of Pyrimidine Compounds as Potent JAK1 Inhibitors and the Discovery of R507 as a Clinical Candidate., 13 (11.0): [PMID:36385926] [10.1021/acsmedchemlett.2c00411] |
Source
Source(1):