| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221074
Max Phase: Preclinical
Molecular Formula: C25H31N7O3
Molecular Weight: 477.57
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(C(C)=O)c(=O)n(C3CCCC3)c2n1
Standard InChI: InChI=1S/C25H31N7O3/c1-16(33)22-24(34)32(17-6-4-5-7-17)23-20(27-22)15-26-25(29-23)28-19-9-8-18(14-21(19)35-3)31-12-10-30(2)11-13-31/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,26,28,29)
Standard InChI Key: XOXVIZNYGNMVCG-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: 477.57 | Molecular Weight (Monoisotopic): 477.2488 | AlogP: 3.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.48 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 7.84 | CX LogP: 3.32 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.17 |
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):