General Information of the Compound
| Compound ID |
CP0560428
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-6-[2-(diaminomethylideneamino)ethyl]-12-[(4-hydroxyphenyl)methyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine
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| Structure |
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| Formula |
C39H51N11O6
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| Molecular Weight |
769.908
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| Canonical SMILES |
CN1[C@@H](CCNC(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](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C39H51N11O6/c1-49-31(16-18-45-39(42)43)34(53)48-30(22-24-10-13-25-6-2-3-7-26(25)20-24)37(56)50-19-5-9-32(50)35(54)47-29(21-23-11-14-27(51)15-12-23)33(52)46-28(36(49)55)8-4-17-44-38(40)41/h2-3,6-7,10-15,20,28-32,51H,4-5,8-9,16-19,21-22H2,1H3,(H,46,52)(H,47,54)(H,48,53)(H4,40,41,44)(H4,42,43,45)/t28-,29+,30-,31-,32-/m0/s1
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| InChIKey |
RLSHQJHSMNENDU-RTMXLORFSA-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