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ID: ALA1605363
Max Phase: Preclinical
Molecular Formula: C19H14N4OS2
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1nccs1
Standard InChI: InChI=1S/C19H14N4OS2/c24-16(22-19-20-10-11-25-19)12-26-18-14-8-4-5-9-15(14)21-17(23-18)13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22,24)
Standard InChI Key: ZJQDZYGXORTRFV-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
Photoreceptor-specific nuclear receptor 502 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Relaxin receptor 1 6345 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 1A2 26471 Activities
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Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 Activities
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MEF 1005 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: 378.48 | Molecular Weight (Monoisotopic): 378.0609 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.86 | CX Basic pKa: 3.21 | CX LogP: 5.01 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):