| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267779
Max Phase: Preclinical
Molecular Formula: C22H15N5O4
Molecular Weight: 413.39
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccccc4)nnc32)cc1
Standard InChI: InChI=1S/C22H15N5O4/c28-15-8-6-14(7-9-15)27-22-19(23-21(24-25-22)12-4-2-1-3-5-12)18(26-27)13-10-16(29)20(31)17(30)11-13/h1-11,28-31H
Standard InChI Key: JFUMGZKRFFPJKO-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E1 1877 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: 413.39 | Molecular Weight (Monoisotopic): 413.1124 | AlogP: 3.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 137.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 3.97 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.63 |
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):