Standard InChI: InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)
Standard InChI Key: BEFYPHLCGVCBFF-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
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Prostaglandin E synthase 3082 Activities
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Cyclooxygenase-1 9233 Activities
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Associated Targets(non-human)
Escherichia coli 133304 Activities
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DNA topoisomerase 69 Activities
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Bacillus subtilis 32866 Activities
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Molecule Features
Natural Product: Yes
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: 430.50
Molecular Weight (Monoisotopic): 430.1992
AlogP: 5.19
#Rotatable Bonds: 11
Polar Surface Area: 124.29
Molecular Species: ACID
HBA: 6
HBD: 4
#RO5 Violations: 1
HBA (Lipinski): 7
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.80
CX Basic pKa:
CX LogP: 8.26
CX LogD: 4.75
Aromatic Rings: 2
Heavy Atoms: 31
QED Weighted: 0.22
Np Likeness Score: 0.86
References
1.Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12):[PMID:24363888][10.1039/c3md00238a]
2.Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12):[PMID:24363888][10.1039/c3md00238a]
3.Feng L, Maddox MM, Alam MZ, Tsutsumi LS, Narula G, Bruhn DF, Wu X, Sandhaus S, Lee RB, Simmons CJ, Tse-Dinh YC, Hurdle JG, Lee RE, Sun D.. (2014) Synthesis, structure-activity relationship studies, and antibacterial evaluation of 4-chromanones and chalcones, as well as olympicin A and derivatives., 57 (20):[PMID:25238443][10.1021/jm500853v]
4.Chen Y, Liu H, Xu S, Wang T, Li W. (2015) Targeting microsomal prostaglandin E2synthase-1 (mPGES-1): the development of inhibitors as an alternative to non-steroidal anti-inflammatory drugs (NSAIDs), 6 (12):[10.1039/C5MD00278H]
