| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279564
Max Phase: Preclinical
Molecular Formula: C20H18F4N6O
Molecular Weight: 434.40
Associated Items:
Representations
Canonical SMILES: CN(C)CC(=O)Nc1cc(Nc2ncc(F)c(Nc3c(F)cccc3F)n2)ccc1F
Standard InChI: InChI=1S/C20H18F4N6O/c1-30(2)10-17(31)27-16-8-11(6-7-12(16)21)26-20-25-9-15(24)19(29-20)28-18-13(22)4-3-5-14(18)23/h3-9H,10H2,1-2H3,(H,27,31)(H2,25,26,28,29)
Standard InChI Key: VMZGYYCCAWUCHJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin A 2220 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: 434.40 | Molecular Weight (Monoisotopic): 434.1478 | AlogP: 4.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.58 | CX Basic pKa: 7.05 | CX LogP: 3.90 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.84 |
References
| 1. Marak BN, Dowarah J, Khiangte L, Singh VP.. (2020) A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents., 203 [PMID:32707525] [10.1016/j.ejmech.2020.112571] |
Source
Source(1):