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ID: ALA592124
Max Phase: Preclinical
Molecular Formula: C20H16N4O3S2
Molecular Weight: 424.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SJ000044511
Synonyms from Alternative Forms(1):
Canonical SMILES: CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C20H16N4O3S2/c1-2-13-7-9-14(10-8-13)29(26,27)24-17-11-18(28-20-21-12-22-23-20)19(25)16-6-4-3-5-15(16)17/h3-12H,2H2,1H3,(H,21,22,23)/b24-17-
Standard InChI Key: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Thyroid hormone receptor beta-1 7926 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Polypyrimidine tract-binding protein 1 306 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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|---|
Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Bloom syndrome protein 4248 Activities
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|---|
Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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C-C chemokine receptor type 6 388 Activities
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Putative hexokinase HKDC1 676 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cystic fibrosis transmembrane conductance regulator/Golgi-associated PDZ and coiled-coil motif-containing protein 34 Activities
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Cellular tumor antigen p53 48468 Activities
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Arachidonate 15-lipoxygenase 7108 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 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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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 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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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Pyruvate kinase 6726 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Eukaryotic translation initiation factor 4E 654 Activities
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Beta-galactosidase 1278 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 424.51 | Molecular Weight (Monoisotopic): 424.0664 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: 0.63 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.18 |
References
| 1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK.. (2010) Chemical genetics of Plasmodium falciparum., 465 (7296): [PMID:20485428] [10.1038/nature09099] |
| 2. PubChem BioAssay data set, |
Source
Source(2):