General Information of the Compound
| Compound ID |
CP0560501
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| Compound Name |
2-[(3S,6S,9S,12R,15S)-9-[3-(diaminomethylideneamino)propyl]-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]acetamide
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| Structure |
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| Formula |
C38H47N9O7
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| Molecular Weight |
741.85
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| Canonical SMILES |
CN1[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C38H47N9O7/c1-46-31(21-32(39)49)35(52)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)37(54)47-17-5-9-30(47)34(51)44-28(19-22-11-14-26(48)15-12-22)33(50)43-27(36(46)53)8-4-16-42-38(40)41/h2-3,6-7,10-15,18,27-31,48H,4-5,8-9,16-17,19-21H2,1H3,(H2,39,49)(H,43,50)(H,44,51)(H,45,52)(H4,40,41,42)/t27-,28+,29-,30-,31-/m0/s1
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| InChIKey |
JMPHASYFQCDHPA-JZVHMONDSA-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