| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290674
Max Phase: Preclinical
Molecular Formula: C22H20N6O2
Molecular Weight: 400.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2cnn(-c3cc(NCc4ccccc4)ncn3)c2)cc1
Standard InChI: InChI=1S/C22H20N6O2/c1-30-19-9-7-18(8-10-19)27-22(29)17-13-26-28(14-17)21-11-20(24-15-25-21)23-12-16-5-3-2-4-6-16/h2-11,13-15H,12H2,1H3,(H,27,29)(H,23,24,25)
Standard InChI Key: ZBIBXUBFABPXED-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 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: 400.44 | Molecular Weight (Monoisotopic): 400.1648 | AlogP: 3.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 3.46 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.90 |
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):