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ID: ALA1414184
Max Phase: Preclinical
Molecular Formula: C12H11NO3S2
Molecular Weight: 281.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1sccc1NC(=O)c1csc(C)c1
Standard InChI: InChI=1S/C12H11NO3S2/c1-7-5-8(6-18-7)11(14)13-9-3-4-17-10(9)12(15)16-2/h3-6H,1-2H3,(H,13,14)
Standard InChI Key: BUIZWUHTUPUZCX-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 3 3396 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Lysine-specific demethylase 4A 52245 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 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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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 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 |
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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: 281.36 | Molecular Weight (Monoisotopic): 281.0180 | AlogP: 3.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):