| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220597
Max Phase: Preclinical
Molecular Formula: C29H38N8O2
Molecular Weight: 530.68
Associated Items:
Representations
Canonical SMILES: CC(=O)c1nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C29H38N8O2/c1-20(38)26-28(39)37(24-5-3-4-6-24)27-25(32-26)19-30-29(33-27)31-21-7-9-22(10-8-21)35-13-11-23(12-14-35)36-17-15-34(2)16-18-36/h7-10,19,23-24H,3-6,11-18H2,1-2H3,(H,30,31,33)
Standard InChI Key: OJOXAEQFLONDRX-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: 530.68 | Molecular Weight (Monoisotopic): 530.3118 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.49 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 3.51 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | 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):