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ID: ALA1604561
Max Phase: Preclinical
Molecular Formula: C12H9F3N2O
Molecular Weight: 254.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(-c2ccccc2)cc(C(F)(F)F)n1
Standard InChI: InChI=1S/C12H9F3N2O/c1-18-11-16-9(8-5-3-2-4-6-8)7-10(17-11)12(13,14)15/h2-7H,1H3
Standard InChI Key: YVPTYIIHLFPZDT-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PDE6D Tclin Phosphodiesterase 6D (241 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: 254.21 | Molecular Weight (Monoisotopic): 254.0667 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.01 | 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: 0.87 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
| 2. Chen D, Chen Y, Lian F, Chen L, Li Y, Cao D, Wang X, Chen L, Li J, Meng T, Huang M, Geng M, Shen J, Zhang N, Xiong B.. (2019) Fragment-based drug discovery of triazole inhibitors to block PDEδ-RAS protein-protein interaction., 163 [PMID:30562696] [10.1016/j.ejmech.2018.12.018] |
Source
Source(2):