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ID: ALA1527479
Max Phase: Preclinical
Molecular Formula: C12H12N2OS
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1nc(O)cc(-c2ccccc2)n1
Standard InChI: InChI=1S/C12H12N2OS/c1-2-16-12-13-10(8-11(15)14-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)
Standard InChI Key: JUSHOYXQHVQBDG-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
MDA-MB-435 (38290 Activities)
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TNFSF10 Tchem Tumor necrosis factor ligand superfamily member 10 (21 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 232.31 | Molecular Weight (Monoisotopic): 232.0670 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 2.06 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):