Standard InChI: InChI=1S/C21H18N4O5S/c22-31(29,30)19-11-7-16(8-12-19)24-21(15-1-5-17(6-2-15)25(27)28)13-20(23-24)14-3-9-18(26)10-4-14/h1-12,21,26H,13H2,(H2,22,29,30)
Standard InChI Key: CPFXTCYTPZZAFY-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: 438.47
Molecular Weight (Monoisotopic): 438.0998
AlogP: 3.30
#Rotatable Bonds: 5
Polar Surface Area: 139.13
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.06
CX Basic pKa: 3.67
CX LogP: 3.66
CX LogD: 3.65
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.46
Np Likeness Score: -1.41
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]
