General Information of the Compound
| Compound ID |
CP0481183
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| Compound Name |
N-[2-[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]ethyl]-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 |
C42H45BF2N8O4S
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| Molecular Weight |
806.749
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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| InChI |
InChI=1S/C42H45BF2N8O4S/c1-26-19-27(2)52-37(26)21-34-11-10-33(53(34)43(52,44)45)12-14-40(55)46-15-18-57-35-8-6-7-31(20-35)25-51-42-36(29(4)48-51)22-38(58-42)41(56)49-16-17-50(28(3)24-49)39-13-9-32(23-47-39)30(5)54/h6-11,13,19-23,28H,12,14-18,24-25H2,1-5H3,(H,46,55)/t28-/m1/s1
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| InChIKey |
JLICLVNUUUMGDV-MUUNZHRXSA-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