| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288282
Max Phase: Preclinical
Molecular Formula: C21H28FN7O
Molecular Weight: 413.50
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(NCc3cc(F)ccc3O)nc(NC3CCC(N)CC3)nc21
Standard InChI: InChI=1S/C21H28FN7O/c1-12(2)29-11-25-18-19(24-10-13-9-14(22)3-8-17(13)30)27-21(28-20(18)29)26-16-6-4-15(23)5-7-16/h3,8-9,11-12,15-16,30H,4-7,10,23H2,1-2H3,(H2,24,26,27,28)
Standard InChI Key: FIEZHJILRSLNJR-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/Cyclin T 16 Activities
Cyclin-dependent kinase 2/cyclin E 1410 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: 413.50 | Molecular Weight (Monoisotopic): 413.2339 | AlogP: 3.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.91 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.92 | CX Basic pKa: 10.46 | CX LogP: 1.78 | CX LogD: 0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.02 |
References
| 1. Sharma S, Singh J, Ojha R, Singh H, Kaur M, Bedi PMS, Nepali K.. (2016) Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors., 112 [PMID:26907156] [10.1016/j.ejmech.2016.02.018] |
Source
Source(1):