| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589103
Max Phase: Preclinical
Molecular Formula: C24H31N7O
Molecular Weight: 433.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
Standard InChI: InChI=1S/C24H31N7O/c1-29(2)23(32)21-15-17-16-26-24(28-22(17)31(21)20-5-3-4-6-20)27-18-7-9-19(10-8-18)30-13-11-25-12-14-30/h7-10,15-16,20,25H,3-6,11-14H2,1-2H3,(H,26,27,28)
Standard InChI Key: GIEZCFPNBLPSOM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 1 3927 Activities
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2/Cyclin A2 2260 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: Unknown | 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: 433.56 | Molecular Weight (Monoisotopic): 433.2590 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.32 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 3.00 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.42 |
References
| 1. Poratti M, Marzaro G.. (2019) Third-generation CDK inhibitors: A review on the synthesis and binding modes of Palbociclib, Ribociclib and Abemaciclib., 172 [PMID:30978559] [10.1016/j.ejmech.2019.03.064] |
Source
Source(1):