Standard InChI: InChI=1S/C15H11N7O2S/c1-24-8-3-4-18-11(5-8)19-12-9(6-16)13-20-14(23)10(7-17)15(25-2)22(13)21-12/h3-5H,1-2H3,(H,20,23)(H,18,19,21)
Standard InChI Key: ZZHPMCXUYDLUON-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
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Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
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Cyclooxygenase-2 1953 Activities
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Rattus norvegicus 775804 Activities
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RAW264.7 28094 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: 353.37
Molecular Weight (Monoisotopic): 353.0695
AlogP: 2.05
#Rotatable Bonds: 4
Polar Surface Area: 132.15
Molecular Species: NEUTRAL
HBA: 10
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.62
CX Basic pKa: 4.71
CX LogP: 2.52
CX LogD: 1.83
Aromatic Rings: 3
Heavy Atoms: 25
QED Weighted: 0.53
Np Likeness Score: -1.19
References
1.Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0):[PMID:36325400][10.1039/d2md00192f]
