| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277257
Max Phase: Preclinical
Molecular Formula: C21H28N8O2
Molecular Weight: 424.51
Associated Items:
Representations
Canonical SMILES: CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C
Standard InChI: InChI=1S/C21H28N8O2/c1-11(2)16(20(31)25-10-21(3,4)5)27-15-9-26-29-19(28-15)14-8-24-18-13(14)6-12(7-23-18)17(22)30/h6-9,11,16H,10H2,1-5H3,(H2,22,30)(H,23,24)(H,25,31)(H,27,28,29)
Standard InChI Key: WDTVFLYLCQTOPX-UHFFFAOYSA-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 |
|---|
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: 424.51 | Molecular Weight (Monoisotopic): 424.2335 | AlogP: 2.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 151.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 4.04 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.22 |
References
| 1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G.. (2017) An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds., 142 [PMID:28851503] [10.1016/j.ejmech.2017.08.009] |
Source
Source(1):