Standard InChI: InChI=1S/C22H21N3O4S/c1-29-19-10-4-16(5-11-19)22-14-21(15-2-8-18(26)9-3-15)24-25(22)17-6-12-20(13-7-17)30(23,27)28/h2-13,22,26H,14H2,1H3,(H2,23,27,28)
Standard InChI Key: QKQATROCTVAVJI-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: 423.49
Molecular Weight (Monoisotopic): 423.1253
AlogP: 3.40
#Rotatable Bonds: 5
Polar Surface Area: 105.22
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.06
CX Basic pKa: 3.98
CX LogP: 3.56
CX LogD: 3.55
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.65
Np Likeness Score: -1.12
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]
