| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293460
Max Phase: Preclinical
Molecular Formula: C15H8F2N2
Molecular Weight: 254.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cccc(F)c1C#Cc1cccc2[nH]ncc12
Standard InChI: InChI=1S/C15H8F2N2/c16-13-4-2-5-14(17)11(13)8-7-10-3-1-6-15-12(10)9-18-19-15/h1-6,9H,(H,18,19)
Standard InChI Key: UPMSVQCTWCRCAT-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: 254.24 | Molecular Weight (Monoisotopic): 254.0656 | AlogP: 3.24 | #Rotatable Bonds: 0 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 1.73 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -1.52 |
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):