| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294532
Max Phase: Preclinical
Molecular Formula: C22H20ClF2N3
Molecular Weight: 363.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ncc(C#Cc3c(F)cccc3F)c3ccccc23)CC1.Cl
Standard InChI: InChI=1S/C22H19F2N3.ClH/c1-26-11-13-27(14-12-26)22-18-6-3-2-5-17(18)16(15-25-22)9-10-19-20(23)7-4-8-21(19)24;/h2-8,15H,11-14H2,1H3;1H
Standard InChI Key: HZRWLVXBRZDKBB-UHFFFAOYSA-N
Associated Targets(Human)
LS174T 446 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 363.41 | Molecular Weight (Monoisotopic): 363.1547 | AlogP: 3.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 19.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 4.70 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.26 |
References
| 1. Sviripa VM, Kril LM, Zhang W, Xie Y, Wyrebek P, Ponomareva L, Liu X, Yuan Y, Zhan CG, Watt DS, Liu C.. (2018) Phenylethynyl-substituted Heterocycles Inhibit Cyclin D1 and Induce the Expression of Cyclin-dependent Kinase Inhibitor p21Wif1/Cip1 in Colorectal Cancer Cells., 9 (1): [PMID:29527286] [10.1039/C7MD00393E] |
Source
Source(1):