General Information of the Compound
| Compound ID |
CP0538841
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-9-benzyl-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-6-yl]propyl]guanidine
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| Structure |
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| Formula |
C43H50N8O6
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| Molecular Weight |
774.923
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| Canonical SMILES |
CN1[C@@H](CCCNC(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](Cc2ccccc2)C1=O
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| InChI |
InChI=1S/C43H50N8O6/c1-50-36(13-7-21-46-43(44)45)39(54)49-35(26-29-15-18-30-11-5-6-12-31(30)23-29)42(57)51-22-8-14-37(51)40(55)47-33(24-28-16-19-32(52)20-17-28)38(53)48-34(41(50)56)25-27-9-3-2-4-10-27/h2-6,9-12,15-20,23,33-37,52H,7-8,13-14,21-22,24-26H2,1H3,(H,47,55)(H,48,53)(H,49,54)(H4,44,45,46)/t33-,34+,35+,36+,37+/m1/s1
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| InChIKey |
CIGPSIAAKQPWFG-RKGCBODKSA-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