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ID: ALA390695
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O
Molecular Weight: 234.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C12H11ClN2O/c1-8-7-9(2)15(14-8)12(16)10-3-5-11(13)6-4-10/h3-7H,1-2H3
Standard InChI Key: JXBJSVPXZCXBOC-UHFFFAOYSA-N
Associated Targets(Human)
Thrombin 11687 Activities
Cathepsin D 3201 Activities
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Leukocyte elastase 8173 Activities
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Plasma kallikrein 2047 Activities
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Urokinase-type plasminogen activator 2016 Activities
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Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 241 Activities
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Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 635 Activities
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Inhibitor of apoptosis protein 3 3673 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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MCF7 126967 Activities
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K562 73714 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Aminopeptidase N 1645 Activities
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Ectonucleoside triphosphate diphosphohydrolase 1 37 Activities
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Ectonucleoside triphosphate diphosphohydrolase 2 37 Activities
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Nucleoside triphosphate diphosphohydrolase 3 27 Activities
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Ectonucleoside triphosphate diphosphohydrolase 8 20 Activities
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BHK-21 725 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: 234.69 | Molecular Weight (Monoisotopic): 234.0560 | AlogP: 2.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | 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: 0.58 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -2.17 |
References
| 1. Schepetkin IA, Khlebnikov AI, Quinn MT.. (2007) N-benzoylpyrazoles are novel small-molecule inhibitors of human neutrophil elastase., 50 (20): [PMID:17850059] [10.1021/jm070600+] |
| 2. Channar PA, Afzal S, Ejaz SA, Saeed A, Larik FA, Mahesar PA, Lecka J, Sévigny J, Erben MF, Iqbal J.. (2018) Exploration of carboxy pyrazole derivatives: Synthesis, alkaline phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile., 156 [PMID:30015078] [10.1016/j.ejmech.2018.07.002] |
Source
Source(1):