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ID: ALA3322290
Max Phase: Preclinical
Molecular Formula: C16H15N5O4
Molecular Weight: 341.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nonc1C(=O)N1CC(=O)N2CCc3ccccc3C2C1
Standard InChI: InChI=1S/C16H15N5O4/c17-15(23)13-14(19-25-18-13)16(24)20-7-11-10-4-2-1-3-9(10)5-6-21(11)12(22)8-20/h1-4,11H,5-8H2,(H2,17,23)
Standard InChI Key: YXMGNEZPPGUCSF-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni (6170 Activities)
TGR Thioredoxin glutathione reductase (28579 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: 341.33 | Molecular Weight (Monoisotopic): 341.1124 | AlogP: -0.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 122.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.75 | CX Basic pKa: | CX LogP: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -1.13 |
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):