| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273069
Max Phase: Preclinical
Molecular Formula: C25H32FN7O2
Molecular Weight: 481.58
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)c(F)c1
Standard InChI: InChI=1S/C25H32FN7O2/c1-31(2)12-11-27-23(34)16-9-10-20(19(26)13-16)29-25-28-15-17-14-21(24(35)32(3)4)33(22(17)30-25)18-7-5-6-8-18/h9-10,13-15,18H,5-8,11-12H2,1-4H3,(H,27,34)(H,28,29,30)
Standard InChI Key: JONJATYOSABZNY-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
CDK4/Cyclin D3 681 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: 481.58 | Molecular Weight (Monoisotopic): 481.2602 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 8.50 | CX LogP: 2.67 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.73 |
References
| 1. Huang Z, Wang T, Wang C, Fan Y.. (2022) CDK9 inhibitors in cancer research., 13 (6.0): [PMID:35814933] [10.1039/d2md00040g] |
Source
Source(1):