General Information of the Compound
| Compound ID |
CP0519963
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| Compound Name |
3-[(2S,5S,8S,11R,14S)-14-[3-(diaminomethylideneamino)propyl]-8,11-bis[(4-hydroxyphenyl)methyl]-1,7-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
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| Structure |
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| Formula |
C45H56N10O8
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| Molecular Weight |
865.005
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C45H56N10O8/c1-54-37(10-6-22-50-45(48)63)40(59)53-36(25-29-11-16-30-7-3-4-8-31(30)23-29)43(62)55(2)38(26-28-14-19-33(57)20-15-28)41(60)52-35(24-27-12-17-32(56)18-13-27)39(58)51-34(42(54)61)9-5-21-49-44(46)47/h3-4,7-8,11-20,23,34-38,56-57H,5-6,9-10,21-22,24-26H2,1-2H3,(H,51,58)(H,52,60)(H,53,59)(H4,46,47,49)(H3,48,50,63)/t34-,35+,36-,37-,38-/m0/s1
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| InChIKey |
DDVNDJJKZAGRAO-VNACGOBZSA-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