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ID: ALA1573427
Max Phase: Preclinical
Molecular Formula: C11H12N2OS
Molecular Weight: 220.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SCC2=NNC(=O)C2)cc1
Standard InChI: InChI=1S/C11H12N2OS/c1-8-2-4-10(5-3-8)15-7-9-6-11(14)13-12-9/h2-5H,6-7H2,1H3,(H,13,14)
Standard InChI Key: FZEBKODMKOLCMK-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Cathepsin L 3852 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 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)
M18 aspartyl aminopeptidase 242 Activities
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Nonstructural protein 1 33327 Activities
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M17 leucyl aminopeptidase 931 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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Mechanisms of Action
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Properties
| Molecular Weight: 220.30 | Molecular Weight (Monoisotopic): 220.0670 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 1.11 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):