Standard InChI: InChI=1S/C22H22N2O5/c1-3-15-20(21(27)22(23)28)19-16(24(15)11-14-7-5-4-6-8-14)9-13(2)10-17(19)29-12-18(25)26/h4-10H,3,11-12H2,1-2H3,(H2,23,28)(H,25,26)
Standard InChI Key: POYSBCQIOOZMFS-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
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Phospholipase A2 group IIA 1079 Activities
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Group IIE secretory phospholipase A2 20 Activities
Group IIE secretory phospholipase A2 19 Activities
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Phospholipase A2 group V 31 Activities
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Group X secretory phospholipase A2 43 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 394.43
Molecular Weight (Monoisotopic): 394.1529
AlogP: 2.69
#Rotatable Bonds: 8
Polar Surface Area: 111.62
Molecular Species: ACID
HBA: 5
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.69
CX Basic pKa:
CX LogP: 3.29
CX LogD: -0.02
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.45
Np Likeness Score: -0.60
References
1.Smart BP, Oslund RC, Walsh LA, Gelb MH.. (2006) The first potent inhibitor of mammalian group X secreted phospholipase A2: elucidation of sites for enhanced binding., 49 (10):[PMID:16686528][10.1021/jm060136t]
