General Information of the Compound
| Compound ID |
CP0470860
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-9-(4-aminobutyl)-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 |
C40H53N9O6
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| Molecular Weight |
755.921
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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](CCCCN)C1=O
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| InChI |
InChI=1S/C40H53N9O6/c1-48-33(11-6-20-44-40(42)43)36(52)47-32(24-26-13-16-27-8-2-3-9-28(27)22-26)39(55)49-21-7-12-34(49)37(53)46-31(23-25-14-17-29(50)18-15-25)35(51)45-30(38(48)54)10-4-5-19-41/h2-3,8-9,13-18,22,30-34,50H,4-7,10-12,19-21,23-24,41H2,1H3,(H,45,51)(H,46,53)(H,47,52)(H4,42,43,44)/t30-,31+,32-,33-,34-/m0/s1
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| InChIKey |
YWEINRYHRWHUBI-VLGXOXMCSA-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