Standard InChI: InChI=1S/C11H11NO5S/c1-2-16-8-5-3-4-7-6-9(18(12,14)15)11(13)17-10(7)8/h3-6H,2H2,1H3,(H2,12,14,15)
Standard InChI Key: LXRSALAUTHMGJG-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 Activities
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U-87 MG 3946 Activities
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hTERT-BJ 287 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 269.28
Molecular Weight (Monoisotopic): 269.0358
AlogP: 0.84
#Rotatable Bonds: 3
Polar Surface Area: 99.60
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.39
CX Basic pKa:
CX LogP: 0.65
CX LogD: 0.39
Aromatic Rings: 2
Heavy Atoms: 18
QED Weighted: 0.83
Np Likeness Score: -0.98
References
1.Dar'in D, Kantin G, Kalinin S, Sharonova T, Bunev A, Ostapenko GI, Nocentini A, Sharoyko V, Supuran CT, Krasavin M.. (2021) Investigation of 3-sulfamoyl coumarins against cancer-related IX and XII isoforms of human carbonic anhydrase as well as cancer cells leads to the discovery of 2-oxo-2H-benzo[h]chromene-3-sulfonamide - A new caspase-activating proapoptotic agent., 222 [PMID:34147910][10.1016/j.ejmech.2021.113589]
