Standard InChI: InChI=1S/C13H23N5.BrH/c14-4-7-18-8-5-15-10-12-2-1-3-13(17-12)11-16-6-9-18;/h1-3,15-16H,4-11,14H2;1H
Standard InChI Key: DJARHVXFQNRXDB-UHFFFAOYSA-N
Associated Targets(Human)
Superoxide dismutase 173 Activities
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Associated Targets(non-human)
Leishmania braziliensis 1091 Activities
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Leishmania infantum 5912 Activities
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J774.2 197 Activities
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Trypanosoma cruzi 99888 Activities
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Vero 26788 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
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Properties
Molecular Weight: 249.36
Molecular Weight (Monoisotopic): 249.1953
AlogP: -0.46
#Rotatable Bonds: 2
Polar Surface Area: 66.21
Molecular Species: BASE
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.46
CX LogP: -0.91
CX LogD: -4.62
Aromatic Rings: 1
Heavy Atoms: 18
QED Weighted: 0.66
Np Likeness Score: -0.36
References
1.Marín C, Clares MP, Ramírez-Macías I, Blasco S, Olmo F, Soriano C, Verdejo B, Rosales MJ, Gomez-Herrera D, García-España E, Sánchez-Moreno M.. (2013) In vitro activity of scorpiand-like azamacrocycle derivatives in promastigotes and intracellular amastigotes of Leishmania infantum and Leishmania braziliensis., 62 [PMID:23395967][10.1016/j.ejmech.2013.01.001]
2.Olmo F, Marín C, Clares MP, Blasco S, Albelda MT, Soriano C, Gutiérrez-Sánchez R, Arrebola-Vargas F, García-España E, Sánchez-Moreno M.. (2013) Scorpiand-like azamacrocycles prevent the chronic establishment of Trypanosoma cruzi in a murine model., 70 [PMID:24158012][10.1016/j.ejmech.2013.09.048]
