| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221054
Max Phase: Preclinical
Molecular Formula: C25H26N6O3
Molecular Weight: 458.52
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2ccco2)nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
Standard InChI: InChI=1S/C25H26N6O3/c32-24-22(21-6-3-13-34-21)28-20-16-26-25(29-23(20)31(24)19-4-1-2-5-19)27-17-7-9-18(10-8-17)30-11-14-33-15-12-30/h3,6-10,13,16,19H,1-2,4-5,11-12,14-15H2,(H,26,27,29)
Standard InChI Key: VMFHRXHYPSPINH-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
CDK6/cyclin D1 322 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 458.52 | Molecular Weight (Monoisotopic): 458.2066 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.49 |
References
| 1. He H, Liu Q, Chen L, Wang J, Yuan Y, Li H, Qian X, Zhao Z, Chen Z.. (2022) Design, synthesis and biological evaluation of pteridine-7(8H)-one derivatives as potent and selective CDK4/6 inhibitors., 76 [PMID:36130661] [10.1016/j.bmcl.2022.128991] |
Source
Source(1):