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ID: ALA1569119
Max Phase: Preclinical
Molecular Formula: C15H16N2OS
Molecular Weight: 272.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2
Standard InChI: InChI=1S/C15H16N2OS/c1-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17(3)14(19)16-12/h4-7H,8H2,1-3H3,(H,16,19)
Standard InChI Key: QESSEGSTHNDARV-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 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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Neuropeptide S receptor 15785 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Photoreceptor-specific nuclear receptor 502 Activities
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Relaxin receptor 1 6345 Activities
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Beta-2 adrenergic receptor 11824 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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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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M17 leucyl aminopeptidase 931 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Putative uncharacterized protein 6616 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: 272.37 | Molecular Weight (Monoisotopic): 272.0983 | AlogP: 2.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):