General Information of the Compound
| Compound ID |
CP0431331
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| Compound Name |
2-[3-[(2R,5S,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-2-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]propyl]guanidine
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| Structure |
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| Formula |
C37H49N11O6
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| Molecular Weight |
743.87
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
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| InChI |
InChI=1S/C37H49N11O6/c38-36(39)43-16-3-7-27-33(52)46-28(8-4-17-44-37(40)41)34(53)48-29(21-23-9-12-24-5-1-2-6-25(24)19-23)32(51)42-18-15-31(50)45-30(35(54)47-27)20-22-10-13-26(49)14-11-22/h1-2,5-6,9-14,19,27-30,49H,3-4,7-8,15-18,20-21H2,(H,42,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28-,29-,30+/m0/s1
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| InChIKey |
IBJHGVXJAHTFBW-GCXHJFECSA-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