| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290623
Max Phase: Preclinical
Molecular Formula: C18H13F2N3
Molecular Weight: 309.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ncc(C#Cc2c(F)cccc2F)c2ncccc12
Standard InChI: InChI=1S/C18H13F2N3/c1-23(2)18-14-5-4-10-21-17(14)12(11-22-18)8-9-13-15(19)6-3-7-16(13)20/h3-7,10-11H,1-2H3
Standard InChI Key: QDPWNCOTFMIWSU-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: 309.32 | Molecular Weight (Monoisotopic): 309.1078 | AlogP: 3.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.02 | 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: 2.13 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.21 |
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):