Standard InChI: InChI=1S/C24H31N5.ClH/c1-2-10-24-20(5-1)6-3-7-21(24)17-25-11-14-29-15-12-26-18-22-8-4-9-23(28-22)19-27-13-16-29;/h1-10,25-27H,11-19H2;1H
Standard InChI Key: KIEVZPKSNVELNZ-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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Vero 26788 Activities
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Trypanosoma cruzi 99888 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: 389.55
Molecular Weight (Monoisotopic): 389.2579
AlogP: 2.52
#Rotatable Bonds: 5
Polar Surface Area: 52.22
Molecular Species: BASE
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.42
CX LogP: 2.23
CX LogD: -1.46
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.59
Np Likeness Score: -0.70
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]
