| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220252
Max Phase: Preclinical
Molecular Formula: C23H26N6O2
Molecular Weight: 418.50
Associated Items:
Representations
Canonical SMILES: CC(=O)c1nc2cnc(Nc3ccc(N4CCCC4)cc3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C23H26N6O2/c1-15(30)20-22(31)29(18-6-2-3-7-18)21-19(26-20)14-24-23(27-21)25-16-8-10-17(11-9-16)28-12-4-5-13-28/h8-11,14,18H,2-7,12-13H2,1H3,(H,24,25,27)
Standard InChI Key: SDRUIRUVJRQJDP-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 418.50 | Molecular Weight (Monoisotopic): 418.2117 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.98 | CX LogP: 4.04 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | 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):