Standard InChI: InChI=1S/C22H23N3O5S2/c1-28-19-11-10-16(21(29-2)22(19)30-3)18-13-17(20-5-4-12-31-20)24-25(18)14-6-8-15(9-7-14)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)
Standard InChI Key: ROJVYPXXVVCPGD-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: 473.58
Molecular Weight (Monoisotopic): 473.1079
AlogP: 3.78
#Rotatable Bonds: 7
Polar Surface Area: 103.45
Molecular Species: NEUTRAL
HBA: 8
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.64
CX Basic pKa: 2.70
CX LogP: 3.46
CX LogD: 3.46
Aromatic Rings: 3
Heavy Atoms: 32
QED Weighted: 0.56
Np Likeness Score: -1.31
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]
