| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221016
Max Phase: Preclinical
Molecular Formula: C26H33N7O3
Molecular Weight: 491.60
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)c(CO)c2)CC1
Standard InChI: InChI=1S/C26H33N7O3/c1-3-31-10-12-32(13-11-31)20-8-9-21(18(14-20)16-34)29-26-27-15-22-24(30-26)33(19-6-4-5-7-19)25(36)23(28-22)17(2)35/h8-9,14-15,19,34H,3-7,10-13,16H2,1-2H3,(H,27,29,30)
Standard InChI Key: DFMUHQAPDBQRFA-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: 491.60 | Molecular Weight (Monoisotopic): 491.2645 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.48 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 8.18 | CX LogP: 3.07 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -1.05 |
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):