| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291689
Max Phase: Preclinical
Molecular Formula: C17H9F2N
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cccc(F)c1C#Cc1ccnc2ccccc12
Standard InChI: InChI=1S/C17H9F2N/c18-15-5-3-6-16(19)14(15)9-8-12-10-11-20-17-7-2-1-4-13(12)17/h1-7,10-11H
Standard InChI Key: WHKMTVYHWVHVKO-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: 265.26 | Molecular Weight (Monoisotopic): 265.0703 | AlogP: 3.91 | #Rotatable Bonds: 0 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.92 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.87 |
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):