General Information of the Compound
| Compound ID |
CP0470853
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| Compound Name |
2-[3-[(3R,6S,12S,15S,18S)-3-[(4-hydroxyphenyl)methyl]-16-methyl-12-(naphthalen-2-ylmethyl)-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosan-15-yl]propyl]guanidine
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| Structure |
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| Formula |
C39H48N8O6
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| Molecular Weight |
724.863
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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)N2CCC[C@H]2C1=O
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| InChI |
InChI=1S/C39H48N8O6/c1-45-31(9-4-18-42-39(40)41)34(49)43-30(23-25-12-15-26-7-2-3-8-27(26)21-25)36(51)46-19-5-10-32(46)35(50)44-29(22-24-13-16-28(48)17-14-24)37(52)47-20-6-11-33(47)38(45)53/h2-3,7-8,12-17,21,29-33,48H,4-6,9-11,18-20,22-23H2,1H3,(H,43,49)(H,44,50)(H4,40,41,42)/t29-,30+,31+,32+,33+/m1/s1
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| InChIKey |
IHNPCMQXILBRLO-UZYORVLWSA-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