General Information of the Compound
| Compound ID |
CP0475179
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-12-[(4-hydroxyphenyl)methyl]-7-methyl-9-(2-methylsulfanylethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
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| Structure |
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| Formula |
C39H50N8O6S
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| Molecular Weight |
758.946
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)N(C)C1=O
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| InChI |
InChI=1S/C39H50N8O6S/c1-46-32(9-5-18-42-39(40)41)35(50)45-31(23-25-11-14-26-7-3-4-8-27(26)21-25)38(53)47-19-6-10-33(47)36(51)44-30(22-24-12-15-28(48)16-13-24)34(49)43-29(37(46)52)17-20-54-2/h3-4,7-8,11-16,21,29-33,48H,5-6,9-10,17-20,22-23H2,1-2H3,(H,43,49)(H,44,51)(H,45,50)(H4,40,41,42)/t29-,30+,31-,32-,33-/m0/s1
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| InChIKey |
MKXADBVXOLKOMO-WUXKFAKNSA-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: PT04108, Atypical chemokine receptor 3
Protein ID: PT02059, C-X-C chemokine receptor type 4