ID: ALA3309937
Chembl Id: CHEMBL3309937
Cas Number: 1620383-82-5
PubChem CID: 118387940
Max Phase: Preclinical
Molecular Formula: C16H13F2N
Molecular Weight: 257.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(C#Cc2c(F)cccc2F)cc1
Standard InChI: InChI=1S/C16H13F2N/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-7,9-10H,1-2H3
Standard InChI Key: QZZYWTILFJLXLF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 257.28 | Molecular Weight (Monoisotopic): 257.1016 | AlogP: 3.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.77 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.30 |
| 1. Sviripa VM, Zhang W, Kril LM, Liu AX, Yuan Y, Zhan CG, Liu C, Watt DS.. (2014) Halogenated diarylacetylenes repress c-myc expression in cancer cells., 24 (15): [PMID:24930834] [10.1016/j.bmcl.2014.04.113] |
| 2. 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] |
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