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ID: ALA4277401
Max Phase: Preclinical
Molecular Formula: C19H14F2N2
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ncc(C#Cc2c(F)cccc2F)c2ccccc12
Standard InChI: InChI=1S/C19H14F2N2/c1-23(2)19-15-7-4-3-6-14(15)13(12-22-19)10-11-16-17(20)8-5-9-18(16)21/h3-9,12H,1-2H3
Standard InChI Key: PBSAPNMLMMODBN-UHFFFAOYSA-N
Associated Targets(Human)
LS174T (446 Activities)
HT-29 (80576 Activities)
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Caco-2 (12174 Activities)
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HEL 299 (144 Activities)
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BEAS-2B (690 Activities)
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CCND1 Tchem G1/S-specific cyclin D1 (19 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 308.33 | Molecular Weight (Monoisotopic): 308.1125 | AlogP: 3.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -1.02 |
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):