| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268378
Max Phase: Preclinical
Molecular Formula: C21H17FN6O
Molecular Weight: 388.41
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cnn(-c2cc(NCc3ccccc3)ncn2)c1
Standard InChI: InChI=1S/C21H17FN6O/c22-17-6-8-18(9-7-17)27-21(29)16-12-26-28(13-16)20-10-19(24-14-25-20)23-11-15-4-2-1-3-5-15/h1-10,12-14H,11H2,(H,27,29)(H,23,24,25)
Standard InChI Key: NEDRBNFSSZBQJC-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: 388.41 | Molecular Weight (Monoisotopic): 388.1448 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -2.22 |
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):