| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208163
Max Phase: Preclinical
Molecular Formula: C17H13F3N6O
Molecular Weight: 374.33
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1cccc(OC(F)(F)F)c1
Standard InChI: InChI=1S/C17H13F3N6O/c1-10-14(15-13-5-6-21-16(13)23-9-22-15)24-25-26(10)8-11-3-2-4-12(7-11)27-17(18,19)20/h2-7,9H,8H2,1H3,(H,21,22,23)
Standard InChI Key: UQBGILYEPSOKCX-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK1 8569 Activities
Tyrosine-protein kinase JAK2 12915 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase JAK3 8349 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 374.33 | Molecular Weight (Monoisotopic): 374.1103 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 0.84 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.59 |
References
| 1. Kim W, Lee SM, Jeong PH, Jung JH, Kim YC.. (2022) Synthesis and structure-activity relationship studies of 1,5-isomers of triazole-pyrrolopyrimidine as selective Janus kinase 1 (JAK1) inhibitors., 55 [PMID:34774741] [10.1016/j.bmcl.2021.128451] |
Source
Source(1):