| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189485
Max Phase: Preclinical
Molecular Formula: C21H20ClNO4
Molecular Weight: 385.85
Associated Items:
Representations
Canonical SMILES: CN1CC=C(c2c(O)cc(O)c3c2CC(c2ccccc2Cl)OC3=O)CC1
Standard InChI: InChI=1S/C21H20ClNO4/c1-23-8-6-12(7-9-23)19-14-10-18(13-4-2-3-5-15(13)22)27-21(26)20(14)17(25)11-16(19)24/h2-6,11,18,24-25H,7-10H2,1H3
Standard InChI Key: SYSXPHJCGMCGOY-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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: 385.85 | Molecular Weight (Monoisotopic): 385.1081 | AlogP: 3.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.41 | CX Basic pKa: 7.61 | CX LogP: 4.25 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: 0.72 |
References
| 1. Shi Z, Tian L, Qiang T, Li J, Xing Y, Ren X, Liu C, Liang C.. (2022) From Structure Modification to Drug Launch: A Systematic Review of the Ongoing Development of Cyclin-Dependent Kinase Inhibitors for Multiple Cancer Therapy., 65 (9.0): [PMID:35485642] [10.1021/acs.jmedchem.1c02064] |
Source
Source(1):