| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220201
Max Phase: Preclinical
Molecular Formula: C28H35N7O2
Molecular Weight: 501.64
Associated Items:
Representations
Canonical SMILES: CC(=O)c1nc2cnc(Nc3ccc(N4CCN(C5CCCC5)CC4)cc3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C28H35N7O2/c1-19(36)25-27(37)35(23-8-4-5-9-23)26-24(31-25)18-29-28(32-26)30-20-10-12-22(13-11-20)34-16-14-33(15-17-34)21-6-2-3-7-21/h10-13,18,21,23H,2-9,14-17H2,1H3,(H,29,30,32)
Standard InChI Key: ZNTIUNUWTBBLGR-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 |
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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: 501.64 | Molecular Weight (Monoisotopic): 501.2852 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.25 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 4.84 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -1.12 |
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):