| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219478
Max Phase: Preclinical
Molecular Formula: C27H31N7O2
Molecular Weight: 485.59
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2ccc(Nc3ncc4nc(-c5ccco5)c(=O)n(C5CCCC5)c4n3)cc2)CC1
Standard InChI: InChI=1S/C27H31N7O2/c1-2-32-13-15-33(16-14-32)20-11-9-19(10-12-20)29-27-28-18-22-25(31-27)34(21-6-3-4-7-21)26(35)24(30-22)23-8-5-17-36-23/h5,8-12,17-18,21H,2-4,6-7,13-16H2,1H3,(H,28,29,31)
Standard InChI Key: QYSFRTVPLXILIJ-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: 485.59 | Molecular Weight (Monoisotopic): 485.2539 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.32 | 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: 8.23 | CX LogP: 4.27 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -1.50 |
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):