General Information of the Compound
Compound ID
CP0434844
Compound Name
4-[5-[(11R,12R,13R,14S)-15,15-dimethyl-9-oxo-13-propan-2-yl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-12-yl]-2-methoxyphenoxy]-4-oxobutanoic acid
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Structure
Formula
C30H33NO7
Molecular Weight
519.594
Canonical SMILES
COc1ccc(cc1OC(=O)CCC(O)=O)[C@@H]1[C@@H](C(C)C)[C@H]2[C@@H]1c1c(OC2(C)C)c2ccccc2[nH]c1=O
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InChI
InChI=1S/C30H33NO7/c1-15(2)23-24(16-10-11-19(36-5)20(14-16)37-22(34)13-12-21(32)33)25-26-28(38-30(3,4)27(23)25)17-8-6-7-9-18(17)31-29(26)35/h6-11,14-15,23-25,27H,12-13H2,1-5H3,(H,31,35)(H,32,33)/t23-,24-,25+,27+/m1/s1
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InChIKey
WGYZJGMRFVMTHL-QUUPDEESSA-N
Physicochemical Property
logP
5.2473
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
114.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
38

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 90655910
ChEMBL ID
CHEMBL3261027
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03343, Toll-like receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 6300 nM
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