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ID: ALA1569076
Max Phase: Preclinical
Molecular Formula: C10H13N3O2S2
Molecular Weight: 271.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(NC(S)=NC2CC2)cc1
Standard InChI: InChI=1S/C10H13N3O2S2/c11-17(14,15)9-5-3-8(4-6-9)13-10(16)12-7-1-2-7/h3-7H,1-2H2,(H2,11,14,15)(H2,12,13,16)
Standard InChI Key: LKZHBUZAWUGNOM-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
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DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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Plasmodium falciparum (966862 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: 271.37 | Molecular Weight (Monoisotopic): 271.0449 | AlogP: 1.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.67 | CX Basic pKa: 5.34 | CX LogP: 1.50 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):