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ID: ALA1448425
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S2
Molecular Weight: 296.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
Standard InChI: InChI=1S/C13H16N2O2S2/c1-17-7-6-15-12(16)10-8-4-2-3-5-9(8)19-11(10)14-13(15)18/h2-7H2,1H3,(H,14,18)
Standard InChI Key: VMMGCORBXAPZFZ-UHFFFAOYSA-N
Associated Targets(Human)
Relaxin receptor 1 6345 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Benomyl/methotrexate resistance protein 37 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: 296.42 | Molecular Weight (Monoisotopic): 296.0653 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.90 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):