Standard InChI: InChI=1S/C21H18BrN3O3S/c22-16-5-1-15(2-6-16)21-13-20(14-3-9-18(26)10-4-14)24-25(21)17-7-11-19(12-8-17)29(23,27)28/h1-12,21,26H,13H2,(H2,23,27,28)
Standard InChI Key: HZDDQBSIXWFKOA-UHFFFAOYSA-N
Associated Targets(Human)
Ca9-22 362 Activities
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HSC-2 771 Activities
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HSC-3 372 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: 472.36
Molecular Weight (Monoisotopic): 471.0252
AlogP: 4.16
#Rotatable Bonds: 4
Polar Surface Area: 95.99
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.06
CX Basic pKa: 3.69
CX LogP: 4.49
CX LogD: 4.48
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.60
Np Likeness Score: -1.25
References
1.Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767][10.1016/j.ejmech.2020.112666]
