General Information of the Compound
| Compound ID |
CP0472743
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-9-[3-(diaminomethylideneamino)propyl]-12-[(2-fluorophenyl)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]propylurea
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| Structure |
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| Formula |
C40H51FN10O6
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| Molecular Weight |
786.91
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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](Cc2ccccc2F)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C40H51FN10O6/c1-50-32(14-7-19-46-40(44)57)35(53)49-31(22-24-16-17-25-9-2-3-10-26(25)21-24)38(56)51-20-8-15-33(51)36(54)48-30(23-27-11-4-5-12-28(27)41)34(52)47-29(37(50)55)13-6-18-45-39(42)43/h2-5,9-12,16-17,21,29-33H,6-8,13-15,18-20,22-23H2,1H3,(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 |
GGJKVPANSNDYOE-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