| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3856148
Max Phase: Preclinical
Molecular Formula: C25H40N4O10S2
Molecular Weight: 620.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCCO.O=S(=O)(O)CCCO
Standard InChI: InChI=1S/C19H24N4O2.2C3H8O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*4-2-1-3-8(5,6)7/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*4H,1-3H2,(H,5,6,7)
Standard InChI Key: SLYIHEJWRZASEI-UHFFFAOYSA-N
Associated Targets(Human)
Peripheral myelin protein 22 699 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 620.75 | Molecular Weight (Monoisotopic): 620.2186 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):