General Information of the Compound
| Compound ID |
CP0521749
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-12-[(4-hydroxyphenyl)methyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-9-(sulfanylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
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| Structure |
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| Formula |
C37H46N8O6S
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| Molecular Weight |
730.892
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C1=O
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| InChI |
InChI=1S/C37H46N8O6S/c1-44-30(8-4-16-40-37(38)39)33(48)42-28(20-23-10-13-24-6-2-3-7-25(24)18-23)36(51)45-17-5-9-31(45)34(49)41-27(19-22-11-14-26(46)15-12-22)32(47)43-29(21-52)35(44)50/h2-3,6-7,10-15,18,27-31,46,52H,4-5,8-9,16-17,19-21H2,1H3,(H,41,49)(H,42,48)(H,43,47)(H4,38,39,40)/t27-,28+,29-,30+,31+/m1/s1
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| InChIKey |
YEKRTIDIENWFBB-WUWJBHAQSA-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