General Information of the Compound
| Compound ID |
CP0454843
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| Compound Name |
N-[5-[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]pentyl]-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)propanamide
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| Structure |
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| Formula |
C45H51BF2N8O4S
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| Molecular Weight |
848.83
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCCCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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| InChI |
InChI=1S/C45H51BF2N8O4S/c1-29-22-30(2)55-40(29)24-37-14-13-36(56(37)46(55,47)48)15-17-43(58)49-18-7-6-8-21-60-38-11-9-10-34(23-38)28-54-45-39(32(4)51-54)25-41(61-45)44(59)52-19-20-53(31(3)27-52)42-16-12-35(26-50-42)33(5)57/h9-14,16,22-26,31H,6-8,15,17-21,27-28H2,1-5H3,(H,49,58)/t31-/m1/s1
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| InChIKey |
WAUJZTNSAILDDF-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