| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3322286
Max Phase: Preclinical
Molecular Formula: C17H16N4O6
Molecular Weight: 372.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(C(=O)N2CC(=O)N3CCc4ccccc4C3C2)no[n+]1[O-]
Standard InChI: InChI=1S/C17H16N4O6/c1-26-17(24)15-14(18-27-21(15)25)16(23)19-8-12-11-5-3-2-4-10(11)6-7-20(12)13(22)9-19/h2-5,12H,6-9H2,1H3
Standard InChI Key: JZSBRNLTYOICGP-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni (6170 Activities)
TGR Thioredoxin glutathione reductase (28579 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 372.34 | Molecular Weight (Monoisotopic): 372.1070 | AlogP: -0.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.97 | CX LogD: -0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -0.77 |
References
| 1. Guglielmo S, Cortese D, Vottero F, Rolando B, Kommer VP, Williams DL, Fruttero R, Gasco A.. (2014) New praziquantel derivatives containing NO-donor furoxans and related furazans as active agents against Schistosoma mansoni., 84 [PMID:25016371] [10.1016/j.ejmech.2014.07.007] |
Source
Source(1):