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ID: ALA1438684
Max Phase: Preclinical
Molecular Formula: C14H11N3O2S
Molecular Weight: 285.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1
Standard InChI: InChI=1S/C14H11N3O2S/c1-9-5-6-12(19-9)13(18)17-14-16-11(8-20-14)10-4-2-3-7-15-10/h2-8H,1H3,(H,16,17,18)
Standard InChI Key: JBHGMEXQQLQBSO-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 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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Lysine-specific demethylase 4A 52245 Activities
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Eyes absent homolog 2 5884 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 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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CHO 4503 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Streptokinase A 5805 Activities
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Citrate synthase, peroxisomal 26 Activities
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60S ribosomal protein L19-A 106 Activities
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General amino acid permease AGP1 23 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 285.33 | Molecular Weight (Monoisotopic): 285.0572 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 1.15 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -2.46 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):