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ID: ALA530275
Max Phase: Preclinical
Molecular Formula: C18H22N4
Molecular Weight: 294.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-125825 | TCMDC-125825
Synonyms from Alternative Forms(2):
Canonical SMILES: c1ccc(-c2nc(NC3CCCCC3)cc(C3CC3)n2)nc1
Standard InChI: InChI=1S/C18H22N4/c1-2-6-14(7-3-1)20-17-12-16(13-9-10-13)21-18(22-17)15-8-4-5-11-19-15/h4-5,8,11-14H,1-3,6-7,9-10H2,(H,20,21,22)
Standard InChI Key: TVBQRAPNJPDSJM-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Glucose transporter 14755 Activities
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Ferrochelatase, mitochondrial 678 Activities
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Porphobilinogen deaminase 404 Activities
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HeLa 62764 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Mycobacterium tuberculosis variant bovis BCG 1626 Activities
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Mycobacterium tuberculosis H37Rv 422 Activities
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Leishmania donovani 89745 Activities
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Sterol 14-alpha demethylase 857 Activities
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Hexose transporter 1 14071 Activities
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Glucose transporter 14035 Activities
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Mycobacterium tuberculosis 203094 Activities
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Trypanosoma brucei brucei 13300 Activities
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Naegleria gruberi 399 Activities
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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 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 |
|---|
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: 294.40 | Molecular Weight (Monoisotopic): 294.1844 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.46 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data, [10.6019/CHEMBL2095176] |
| 3. 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] |
| 4. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
| 5. MMV Pathogen Box, [10.6019/CHEMBL3637841] |
| 6. Nathan group, Weill Cornell Medical College; Barry Lab, NIAID NIH; Winzeler lab, UCSD; Laboratory of Microbiology, Parasitology and Hygiene (LMPH), Univ. of Antwerp; London School of Hygiene and Tropical Medicine; Parasite Chemotherapy Unit at Swiss Tropical and Public Health Institute; Huston group at the University of Vermont; Castellanos group at UTMB, Galveston, Texas; Sakanari Lab, Univ. of Calif. San Francisco; Townson (Simon) Lab, Imperial College London; Fidelis Cho-Ngwa Lab, University of Buea, Buea, Cameroon; Laboratory of Molecular Parasitology at the New York Blood Center; Bickle Lab, London School of Hygiene and Tropical Medicine; Keiser Lab, Swiss Tropical and Public Health Institute; Caffrey group at the Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego; University of Cape Town; Shanmugam group at CSIR-National Chemical Laboratory, Pune (India); Novartis Institute for Tropical Disease-Singapore; Abbvie. MMV Pathogen Box Bioactivity Data, [10.6019/CHEMBL3832761] |
| 7. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened, [10.6019/CHEMBL3987221] |
| 8. Veale CGL, Hoppe HC.. (2018) Screening of the Pathogen Box reveals new starting points for anti-trypanosomal drug discovery., 9 (12): [PMID:30647879] [10.1039/C8MD00319J] |
| 9. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening, [10.6019/CHEMBL4513101] |
| 10. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - MMV compounds, [10.6019/CHEMBL4513149] |
Source
Source(7):