General Information of the Compound
| Compound ID |
CP0577849
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| Compound Name |
5-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]pentanamide
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| Structure |
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| Formula |
C49H52BF2N9O7S
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| Molecular Weight |
959.886
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)cc1
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| InChI |
InChI=1S/C49H52BF2N9O7S/c1-3-27-58-47-45(48(65)59(28-4-2)49(58)66)56-46(57-47)34-13-21-39(22-14-34)68-32-44(64)55-26-25-54-42(62)9-5-6-24-53-43(63)31-67-38-19-11-33(12-20-38)10-15-35-16-17-36-30-37-18-23-40(41-8-7-29-69-41)61(37)50(51,52)60(35)36/h7-8,10-23,29-30H,3-6,9,24-28,31-32H2,1-2H3,(H,53,63)(H,54,62)(H,55,64)(H,56,57)/b15-10+
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| InChIKey |
WVCIHSCTNVXOMQ-XNTDXEJSSA-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