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ID: ALA3431431
Max Phase: Preclinical
Molecular Formula: C16H13N7O2S
Molecular Weight: 367.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
Standard InChI: InChI=1S/C16H13N7O2S/c17-26(24,25)12-5-3-11(4-6-12)21-16-18-9-7-14(22-16)13-10-20-23-15(13)2-1-8-19-23/h1-10H,(H2,17,24,25)(H,18,21,22)
Standard InChI Key: QKNZQSYOXRAXPX-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Leishmania donovani 89745 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei brucei 13300 Activities
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Sterol 14-alpha demethylase 857 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: 367.39 | Molecular Weight (Monoisotopic): 367.0851 | AlogP: 1.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 1.03 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.69 |
References
| 1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data., [10.6019/CHEMBL3430912] |
Source
Source(1):