General Information of the Compound
| Compound ID |
CP0539074
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| Compound Name |
N-[2-[2-[2-[2-[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-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 |
C48H57BF2N8O7S
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| Molecular Weight |
938.908
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCOCCOCCOCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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| InChI |
InChI=1S/C48H57BF2N8O7S/c1-32-25-33(2)58-43(32)27-40-11-10-39(59(40)49(58,50)51)12-14-46(61)52-15-18-63-19-20-64-21-22-65-23-24-66-41-8-6-7-37(26-41)31-57-48-42(35(4)54-57)28-44(67-48)47(62)55-16-17-56(34(3)30-55)45-13-9-38(29-53-45)36(5)60/h6-11,13,25-29,34H,12,14-24,30-31H2,1-5H3,(H,52,61)/t34-/m1/s1
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| InChIKey |
PFGSPTPYWJRHDS-UUWRZZSWSA-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