| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197521
Max Phase: Preclinical
Molecular Formula: C17H14F2N6O2
Molecular Weight: 372.33
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
Standard InChI: InChI=1S/C17H14F2N6O2/c1-21-14(26)9-5-7-10(8-6-9)22-17-23-16(20)25(24-17)15(27)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H,21,26)(H3,20,22,23,24)
Standard InChI Key: IKZJXIHAAUBRSY-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: 372.33 | Molecular Weight (Monoisotopic): 372.1146 | AlogP: 1.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.52 |
References
| 1. Henry SP, Liosi ME, Ippolito JA, Menges F, Newton AS, Schlessinger J, Jorgensen WL.. (2022) Covalent Modification of the JH2 Domain of Janus Kinase 2., 13 (11.0): [PMID:36385940] [10.1021/acsmedchemlett.2c00414] |
Source
Source(1):