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ID: ALA1346274
Max Phase: Preclinical
Molecular Formula: C13H10N2S
Molecular Weight: 226.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCSc1ncc(-c2ccccc2)cn1
Standard InChI: InChI=1S/C13H10N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h1,3-7,9-10H,8H2
Standard InChI Key: RCOXXSJDIHXWCP-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 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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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 Activities
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PvdQ 215 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Protein skinhead-1 1832 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: 226.30 | Molecular Weight (Monoisotopic): 226.0565 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.26 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):