General Information of the Compound
| Compound ID |
CP0475180
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-12-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-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 |
C40H48N10O6
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| Molecular Weight |
764.888
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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](Cc2cnc[nH]2)C1=O
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| InChI |
InChI=1S/C40H48N10O6/c1-49-33(8-4-16-44-40(41)42)36(53)48-31(20-25-10-13-26-6-2-3-7-27(26)18-25)39(56)50-17-5-9-34(50)37(54)46-30(19-24-11-14-29(51)15-12-24)35(52)47-32(38(49)55)21-28-22-43-23-45-28/h2-3,6-7,10-15,18,22-23,30-34,51H,4-5,8-9,16-17,19-21H2,1H3,(H,43,45)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,44)/t30-,31+,32+,33+,34+/m1/s1
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| InChIKey |
ZRWZOQJSBCWWKE-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