Standard InChI: InChI=1S/C21H17Cl2N3O3S/c22-14-3-10-18(19(23)11-14)21-12-20(13-1-6-16(27)7-2-13)25-26(21)15-4-8-17(9-5-15)30(24,28)29/h1-11,21,27H,12H2,(H2,24,28,29)
Standard InChI Key: ZFQLMWVVONGLRQ-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: 462.36
Molecular Weight (Monoisotopic): 461.0368
AlogP: 4.70
#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: 3.41
CX LogP: 4.93
CX LogD: 4.92
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.59
Np Likeness Score: -1.33
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]
