Standard InChI: InChI=1S/C19H27NO6S/c1-6-7-8-9-27-12-14(19(22)26-5)20-18(21)13-10-15(23-2)17(25-4)16(11-13)24-3/h6,10-11,14H,1,7-9,12H2,2-5H3,(H,20,21)/t14-/m0/s1
Standard InChI Key: DNJOCWLCVQTVNZ-AWEZNQCLSA-N
Associated Targets(Human)
Toll-like receptor 2 975 Activities
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Toll-like receptor 1/2 401 Activities
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TLR2/TLR6 50 Activities
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Toll-like receptor 4 970 Activities
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Toll-like receptor 3 331 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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Toll-like receptor 2 148 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 397.49
Molecular Weight (Monoisotopic): 397.1559
AlogP: 2.68
#Rotatable Bonds: 12
Polar Surface Area: 83.09
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.56
CX LogD: 2.56
Aromatic Rings: 1
Heavy Atoms: 27
QED Weighted: 0.33
Np Likeness Score: -0.06
References
1.Bi J, Wang W, Du J, Chen K, Cheng K.. (2019) Structure-activity relationship study and biological evaluation of SAC-Garlic acid conjugates as novel anti-inflammatory agents., 179 [PMID:31255924][10.1016/j.ejmech.2019.06.059]
