General Information of the Compound
| Compound ID |
CP0388842
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| Compound Name |
2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-10,11-dimethyl-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 |
C38H51N11O6
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| Molecular Weight |
757.897
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| Canonical SMILES |
C[C@@H]1N(C)C(=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/C38H51N11O6/c1-22-32(51)47-30(20-23-12-15-27(50)16-13-23)35(54)46-28(9-5-17-43-37(39)40)33(52)45-29(10-6-18-44-38(41)42)34(53)48-31(36(55)49(22)2)21-24-11-14-25-7-3-4-8-26(25)19-24/h3-4,7-8,11-16,19,22,28-31,50H,5-6,9-10,17-18,20-21H2,1-2H3,(H,45,52)(H,46,54)(H,47,51)(H,48,53)(H4,39,40,43)(H4,41,42,44)/t22-,28-,29-,30+,31-/m0/s1
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| InChIKey |
SSWRRPCXMMBROH-SVDDKCDESA-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