General Information of the Compound
| Compound ID |
CP0429073
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| Compound Name |
N-[[4-[[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]methyl]phenyl]methyl]-3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
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| Structure |
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| Formula |
C48H49BF2N8O4S
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| Molecular Weight |
882.847
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCc4ccc(CNC(=O)CCC5=[N+]6C(C=C5)=Cc5c(C)cc(C)n5[B-]6(F)F)cc4)c3)c2s1
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| InChI |
InChI=1S/C48H49BF2N8O4S/c1-30-21-31(2)58-43(30)23-40-15-14-39(59(40)49(58,50)51)16-18-46(61)53-25-35-9-11-36(12-10-35)29-63-41-8-6-7-37(22-41)28-57-48-42(33(4)54-57)24-44(64-48)47(62)55-19-20-56(32(3)27-55)45-17-13-38(26-52-45)34(5)60/h6-15,17,21-24,26,32H,16,18-20,25,27-29H2,1-5H3,(H,53,61)/t32-/m1/s1
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| InChIKey |
CKFCRZWBOSSJQT-JGCGQSQUSA-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