| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275010
Max Phase: Preclinical
Molecular Formula: C20H26ClN7O
Molecular Weight: 415.93
Associated Items:
Representations
Canonical SMILES: CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(C)(C)C
Standard InChI: InChI=1S/C20H26ClN7O/c1-11(2)16(19(29)24-10-20(3,4)5)26-15-9-25-28-18(27-15)14-8-23-17-13(14)6-12(21)7-22-17/h6-9,11,16H,10H2,1-5H3,(H,22,23)(H,24,29)(H,26,27,28)
Standard InChI Key: LPIMUOCXLJHHIG-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 |
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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: 415.93 | Molecular Weight (Monoisotopic): 415.1887 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 4.04 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.35 |
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):