| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293880
Max Phase: Preclinical
Molecular Formula: C17H11F2N
Molecular Weight: 267.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc2cc(C#Cc3c(F)cccc3F)ccc21
Standard InChI: InChI=1S/C17H11F2N/c1-20-10-9-13-11-12(6-8-17(13)20)5-7-14-15(18)3-2-4-16(14)19/h2-4,6,8-11H,1H3
Standard InChI Key: SPPDIZMJRZTHGD-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: 267.28 | Molecular Weight (Monoisotopic): 267.0860 | AlogP: 3.86 | #Rotatable Bonds: 0 |
| Polar Surface Area: 4.93 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -1.17 |
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):