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ID: ALA479368
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N2O3
Molecular Weight: 367.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
Standard InChI: InChI=1S/C17H16Cl2N2O3/c18-13-7-8-16(14(19)10-13)24-9-3-6-17(23)21-20-11-12-4-1-2-5-15(12)22/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,21,23)/b20-11+
Standard InChI Key: INTXPLVFGPOGKD-RGVLZGJSSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Survival motor neuron protein 34246 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 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 |
|---|
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: 367.23 | Molecular Weight (Monoisotopic): 366.0538 | AlogP: 4.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 0.76 | CX LogP: 4.06 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.54 |
References
| 1. Finn J, Stidham M, Hilgers M, G C K.. (2008) Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening., 18 (14): [PMID:18590962] [10.1016/j.bmcl.2008.06.032] |
| 2. PubChem BioAssay data set, |
Source
Source(2):