General Information of the Compound
| Compound ID |
CP0389191
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-12-[(4-hydroxyphenyl)methyl]-7-methyl-9-(2-methylpropyl)-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 |
C40H52N8O6
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| Molecular Weight |
740.906
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)N(C)C1=O
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| InChI |
InChI=1S/C40H52N8O6/c1-24(2)20-31-38(53)47(3)33(10-6-18-43-40(41)42)36(51)46-32(23-26-12-15-27-8-4-5-9-28(27)21-26)39(54)48-19-7-11-34(48)37(52)44-30(35(50)45-31)22-25-13-16-29(49)17-14-25/h4-5,8-9,12-17,21,24,30-34,49H,6-7,10-11,18-20,22-23H2,1-3H3,(H,44,52)(H,45,50)(H,46,51)(H4,41,42,43)/t30-,31+,32+,33+,34+/m1/s1
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| InChIKey |
KCQYIJFLVKVRKG-OWIQAHIBSA-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