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ID: ALA3195142
Max Phase: Preclinical
Molecular Formula: C17H13Cl2N5O5
Molecular Weight: 438.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1
Standard InChI: InChI=1S/C17H13Cl2N5O5/c1-9-15(19)16(24(27)28)22-23(9)8-12-3-5-14(29-12)17(26)21-20-7-10-6-11(18)2-4-13(10)25/h2-7,25H,8H2,1H3,(H,21,26)/b20-7-
Standard InChI Key: JQZACSJTVRZTBZ-SCDVKCJHSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Phospholipase A2 group 1B 720 Activities
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Cysteine protease ATG4B 985 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Luciferin 4-monooxygenase 66902 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: 438.23 | Molecular Weight (Monoisotopic): 437.0294 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.79 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.20 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):