General Information of the Compound
| Compound ID |
CP0454814
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| Compound Name |
1-[4-[[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propan-1-one
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| Structure |
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| Formula |
C46H51BF2N8O4S
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| Molecular Weight |
860.841
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCC4CCN(CC4)C(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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| InChI |
InChI=1S/C46H51BF2N8O4S/c1-29-21-30(2)56-41(29)23-38-11-10-37(57(38)47(56,48)49)12-14-44(59)52-17-15-34(16-18-52)28-61-39-8-6-7-35(22-39)27-55-46-40(32(4)51-55)24-42(62-46)45(60)53-19-20-54(31(3)26-53)43-13-9-36(25-50-43)33(5)58/h6-11,13,21-25,31,34H,12,14-20,26-28H2,1-5H3/t31-/m1/s1
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| InChIKey |
CVTMXZRNUSYGII-WJOKGBTCSA-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