General Information of the Compound
| Compound ID |
CP0470854
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-9,12-bis[(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 |
C43H50N8O7
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| Molecular Weight |
790.922
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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](Cc2ccc(O)cc2)C1=O
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| InChI |
InChI=1S/C43H50N8O7/c1-50-36(8-4-20-46-43(44)45)39(55)49-35(25-28-10-15-29-6-2-3-7-30(29)22-28)42(58)51-21-5-9-37(51)40(56)47-33(23-26-11-16-31(52)17-12-26)38(54)48-34(41(50)57)24-27-13-18-32(53)19-14-27/h2-3,6-7,10-19,22,33-37,52-53H,4-5,8-9,20-21,23-25H2,1H3,(H,47,56)(H,48,54)(H,49,55)(H4,44,45,46)/t33-,34+,35+,36+,37+/m1/s1
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| InChIKey |
VNLDBIQVDNGTTJ-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