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ID: ALA1725621
Max Phase: Preclinical
Molecular Formula: C18H18N4O3S2
Molecular Weight: 402.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1
Standard InChI: InChI=1S/C18H18N4O3S2/c1-2-22-17(15-4-3-7-26-15)20-21-18(22)27-10-16(23)19-9-12-5-6-13-14(8-12)25-11-24-13/h3-8H,2,9-11H2,1H3,(H,19,23)
Standard InChI Key: HGHNAKNNRBBBMY-UHFFFAOYSA-N
Associated Targets(Human)
TAR DNA-binding protein 43 40113 Activities
Associated Targets(non-human)
Eukaryotic translation initiation factor 4E 654 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
| 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: 402.50 | Molecular Weight (Monoisotopic): 402.0820 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.82 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -2.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):