General Information of the Compound
| Compound ID |
CP0475981
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| Compound Name |
3-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoic acid
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| Structure |
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| Formula |
C51H91N2O12P
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| Molecular Weight |
955.265
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46+,47?/m0/s1
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| InChIKey |
WWCJEETVWHRGBF-NXUYJXEMSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04438, Toll-like receptor 2
Protein ID: PT03343, Toll-like receptor 4