| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197436
Max Phase: Preclinical
Molecular Formula: C20H17N9O5S
Molecular Weight: 495.48
Associated Items:
Representations
Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2cncc(C(=O)O)n2)cc1
Standard InChI: InChI=1S/C20H17N9O5S/c21-18-27-19(24-12-5-7-14(8-6-12)35(22,33)34)28-29(18)20(32)25-13-3-1-11(2-4-13)15-9-23-10-16(26-15)17(30)31/h1-10H,(H,25,32)(H,30,31)(H2,22,33,34)(H3,21,24,27,28)
Standard InChI Key: HUTQJUBSIIMGIR-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK2 12915 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: 495.48 | Molecular Weight (Monoisotopic): 495.1073 | AlogP: 1.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 221.10 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.32 | CX Basic pKa: 0.21 | CX LogP: 1.69 | CX LogD: -1.74 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -1.38 |
References
| 1. Liosi ME, Ippolito JA, Henry SP, Krimmer SG, Newton AS, Cutrona KJ, Olivarez RA, Mohanty J, Schlessinger J, Jorgensen WL.. (2022) Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands., 65 (12.0): [PMID:35653642] [10.1021/acs.jmedchem.2c00283] |
Source
Source(1):