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ID: ALA1401747
Max Phase: Preclinical
Molecular Formula: C16H11N3O3S2
Molecular Weight: 357.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1
Standard InChI: InChI=1S/C16H11N3O3S2/c20-14(11-6-8-17-9-7-11)18-19-15(21)13(24-16(19)23)5-1-3-12-4-2-10-22-12/h1-10H,(H,18,20)/b3-1+,13-5-
Standard InChI Key: LVHBCOYAXHVCRP-LFXCGDNUSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 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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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Microtubule-associated protein tau 95507 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Alkaline phosphatase placental-like 1197 Activities
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SUMO-activating enzyme 861 Activities
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Enteropeptidase 772 Activities
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Intestinal alkaline phosphatase 724 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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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Cysteine protease ATG4B 985 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Phospholipase A2 group 1B 720 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Alpha-galactosidase A 5444 Activities
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Ataxin-2 54410 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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Transcriptional regulator ERG 5589 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Eyes absent homolog 2 5884 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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6-phospho-1-fructokinase 7870 Activities
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Intestinal alkaline phosphatase 419 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 357.42 | Molecular Weight (Monoisotopic): 357.0242 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 3.16 | CX LogP: 2.37 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):