General Information of the Compound
| Compound ID |
CP0454847
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| Compound Name |
1-[3-[[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]methyl]pyrrolidin-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 |
C45H49BF2N8O4S
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| Molecular Weight |
846.814
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCC4CCN(C4)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/C45H49BF2N8O4S/c1-28-19-29(2)55-40(28)21-37-11-10-36(56(37)46(55,47)48)12-14-43(58)51-16-15-34(25-51)27-60-38-8-6-7-33(20-38)26-54-45-39(31(4)50-54)22-41(61-45)44(59)52-17-18-53(30(3)24-52)42-13-9-35(23-49-42)32(5)57/h6-11,13,19-23,30,34H,12,14-18,24-27H2,1-5H3/t30-,34?/m1/s1
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| InChIKey |
LOTHRXUGFSVEMG-AMLLJQFGSA-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