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ID: ALA1165723
Max Phase: Preclinical
Molecular Formula: C13H10ClNO2
Molecular Weight: 247.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C13H10ClNO2/c1-2-7-15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h2-6,15H,1,7H2
Standard InChI Key: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Sentrin-specific protease 8 1687 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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|---|
Sentrin-specific protease 7 1073 Activities
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|---|
Sentrin-specific protease 6 1074 Activities
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|---|
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Caspase-3 3632 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Sporothrix schenckii 1580 Activities
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Trichophyton mentagrophytes 4846 Activities
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Aspergillus fumigatus 16427 Activities
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Candida parapsilosis 8521 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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INS1 2867 Activities
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Plasmodium falciparum 966862 Activities
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Aberrant vpr protein 14595 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: 247.68 | Molecular Weight (Monoisotopic): 247.0400 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -0.25 |
References
| 1. Tandon VK, Maurya HK, Verma MK, Kumar R, Shukla PK.. (2010) 'On water' assisted synthesis and biological evaluation of nitrogen and sulfur containing hetero-1,4-naphthoquinones as potent antifungal and antibacterial agents., 45 (6): [PMID:20207052] [10.1016/j.ejmech.2010.02.023] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
Source
Source(2):