General Information of the Compound
| Compound ID |
CP0527202
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| Compound Name |
6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]-N-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]hexanamide
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| Structure |
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| Formula |
C47H47BF3N7O4
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| Molecular Weight |
841.744
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| Canonical SMILES |
Cc1cc(OCCCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5ccc[nH]5)n3[B-]4(F)F)cc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
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| InChI |
InChI=1S/C47H47BF3N7O4/c1-31-28-38(19-20-39(31)47-55-42-22-21-40(49)32(2)46(42)56-47)61-27-7-26-53-44(59)9-4-3-5-24-54-45(60)30-62-37-17-11-33(12-18-37)10-13-34-14-15-35-29-36-16-23-43(41-8-6-25-52-41)58(36)48(50,51)57(34)35/h6,8,10-23,25,28-29,52H,3-5,7,9,24,26-27,30H2,1-2H3,(H,53,59)(H,54,60)(H,55,56)/b13-10+
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| InChIKey |
RFNMAFLNVMGRSW-JLHYYAGUSA-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: PT01194, Histamine H3 receptor
Protein ID: PT01711, Histamine H4 receptor