Standard InChI: InChI=1S/C11H7BrN6O2S2/c12-4-1-2-6-5(3-4)7(8(19)13-6)15-16-9(20)14-10-17-18-11(21)22-10/h1-3H,(H,18,21)(H,13,15,19)(H2,14,16,17,20)
Standard InChI Key: QWOSHSULVITANU-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase II 17698 Activities
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Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
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Leishmania amazonensis 3813 Activities
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Leishmania chagasi 396 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: 399.26
Molecular Weight (Monoisotopic): 397.9255
AlogP: 2.44
#Rotatable Bonds: 2
Polar Surface Area: 111.27
Molecular Species: NEUTRAL
HBA: 6
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.23
CX Basic pKa:
CX LogP: 2.64
CX LogD: 2.31
Aromatic Rings: 2
Heavy Atoms: 22
QED Weighted: 0.46
Np Likeness Score: -1.83
References
1.Abdel-Hamid MK, Abdel-Hafez AA, El-Koussi NA, Mahfouz NM, Innocenti A, Supuran CT.. (2007) Design, synthesis, and docking studies of new 1,3,4-thiadiazole-2-thione derivatives with carbonic anhydrase inhibitory activity., 15 (22):[PMID:17822907][10.1016/j.bmc.2007.07.044]
2.Pan P, Vermelho AB, Capaci Rodrigues G, Scozzafava A, Tolvanen ME, Parkkila S, Capasso C, Supuran CT.. (2013) Cloning, characterization, and sulfonamide and thiol inhibition studies of an α-carbonic anhydrase from Trypanosoma cruzi, the causative agent of Chagas disease., 56 (4):[PMID:23391336][10.1021/jm4000616]
3.Syrjänen L, Vermelho AB, Rodrigues Ide A, Corte-Real S, Salonen T, Pan P, Vullo D, Parkkila S, Capasso C, Supuran CT.. (2013) Cloning, characterization, and inhibition studies of a β-carbonic anhydrase from Leishmania donovani chagasi, the protozoan parasite responsible for leishmaniasis., 56 (18):[PMID:23977960][10.1021/jm400939k]
