General Information of the Compound
| Compound ID |
CP0471605
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-12-[(4-bromophenyl)methyl]-9-[3-(diaminomethylideneamino)propyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propylurea
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| Structure |
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| Formula |
C40H51BrN10O6
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| Molecular Weight |
847.816
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C40H51BrN10O6/c1-50-32(10-5-19-46-40(44)57)35(53)49-31(23-25-12-15-26-7-2-3-8-27(26)21-25)38(56)51-20-6-11-33(51)36(54)48-30(22-24-13-16-28(41)17-14-24)34(52)47-29(37(50)55)9-4-18-45-39(42)43/h2-3,7-8,12-17,21,29-33H,4-6,9-11,18-20,22-23H2,1H3,(H,47,52)(H,48,54)(H,49,53)(H4,42,43,45)(H3,44,46,57)/t29-,30+,31-,32-,33-/m0/s1
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| InChIKey |
OZOFZROHDBDKLC-WUXKFAKNSA-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