Standard InChI: InChI=1S/C24H25N3O5S/c1-30-22-15-24(32-3)23(31-2)13-19(22)21-14-20(16-7-5-4-6-8-16)26-27(21)17-9-11-18(12-10-17)33(25,28)29/h4-13,15,21H,14H2,1-3H3,(H2,25,28,29)
Standard InChI Key: JZZXDWFHPKMZGZ-UHFFFAOYSA-N
Associated Targets(Human)
Ca9-22 362 Activities
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HSC-2 771 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 467.55
Molecular Weight (Monoisotopic): 467.1515
AlogP: 3.72
#Rotatable Bonds: 7
Polar Surface Area: 103.45
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.64
CX Basic pKa: 3.87
CX LogP: 3.55
CX LogD: 3.55
Aromatic Rings: 3
Heavy Atoms: 33
QED Weighted: 0.57
Np Likeness Score: -1.01
References
1.Kumar S, Rulhania S, Jaswal S, Monga V.. (2021) Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors., 209 [PMID:33121862][10.1016/j.ejmech.2020.112923]
