General Information of the Compound
| Compound ID |
CP0510916
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| Compound Name |
2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-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 |
C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C37H49N11O6/c1-21-31(50)47-29(19-22-11-14-26(49)15-12-22)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-30(34(53)44-21)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27-,28-,29+,30-/m0/s1
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| InChIKey |
FAIFPAVCTHZTPJ-JTIXJMNMSA-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