Standard InChI: InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
Uncharacterized protein Rv1284/MT1322 182 Activities
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Carbonic anhydrase 253 Activities
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Carbonic anhydrase 2 140 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: 368.84
Molecular Weight (Monoisotopic): 368.0598
AlogP: 1.59
#Rotatable Bonds: 6
Polar Surface Area: 109.49
Molecular Species: NEUTRAL
HBA: 4
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.93
CX Basic pKa:
CX LogP: 1.95
CX LogD: 1.84
Aromatic Rings: 2
Heavy Atoms: 24
QED Weighted: 0.72
Np Likeness Score: -1.10
References
1.Davis RA, Innocenti A, Poulsen SA, Supuran CT.. (2010) Carbonic anhydrase inhibitors. Identification of selective inhibitors of the human mitochondrial isozymes VA and VB over the cytosolic isozymes I and II from a natural product-based phenolic library., 18 (1):[PMID:19962903][10.1016/j.bmc.2009.11.021]
2.Davis RA, Hofmann A, Osman A, Hall RA, Mühlschlegel FA, Vullo D, Innocenti A, Supuran CT, Poulsen SA.. (2011) Natural product-based phenols as novel probes for mycobacterial and fungal carbonic anhydrases., 54 (6):[PMID:21332115][10.1021/jm1013242]
