| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208357
Max Phase: Preclinical
Molecular Formula: C21H22ClNO5
Molecular Weight: 403.86
Associated Items:
Representations
Canonical SMILES: CN1CC[C@@H](O)[C@H](c2c(O)cc(O)c3c2OC(c2ccccc2Cl)CC3=O)C1
Standard InChI: InChI=1S/C21H22ClNO5/c1-23-7-6-14(24)12(10-23)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,14,18,24-26H,6-7,9-10H2,1H3/t12-,14-,18?/m1/s1
Standard InChI Key: OOPYJTJOYPOYMG-LTPICJTISA-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: 403.86 | Molecular Weight (Monoisotopic): 403.1187 | AlogP: 3.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: 6.63 | CX LogP: 2.68 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: 1.14 |
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):