Standard InChI: InChI=1S/C24H24BrN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)
Standard InChI Key: DOSNORRGQWDFAU-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: 546.44
Molecular Weight (Monoisotopic): 545.0620
AlogP: 4.48
#Rotatable Bonds: 7
Polar Surface Area: 103.45
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.64
CX Basic pKa: 3.56
CX LogP: 4.32
CX LogD: 4.32
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.47
Np Likeness Score: -1.05
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]
