| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290237
Max Phase: Preclinical
Molecular Formula: C21H29N7O2
Molecular Weight: 411.51
Associated Items:
Representations
Canonical SMILES: COc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(C)(C)C)C(C)C)n3)c2c1
Standard InChI: InChI=1S/C21H29N7O2/c1-12(2)17(20(29)24-11-21(3,4)5)26-16-10-25-28-19(27-16)15-9-23-18-14(15)7-13(30-6)8-22-18/h7-10,12,17H,11H2,1-6H3,(H,22,23)(H,24,29)(H,26,27,28)
Standard InChI Key: RXMYUXATSWYGOK-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.51 | Molecular Weight (Monoisotopic): 411.2383 | AlogP: 3.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 4.04 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.05 |
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):