General Information of the Compound
| Compound ID |
CP0437193
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| Compound Name |
N-[3-[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]propyl]-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 |
C43H47BF2N8O4S
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| Molecular Weight |
820.776
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| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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| InChI |
InChI=1S/C43H47BF2N8O4S/c1-27-20-28(2)53-38(27)22-35-12-11-34(54(35)44(53,45)46)13-15-41(56)47-16-7-19-58-36-9-6-8-32(21-36)26-52-43-37(30(4)49-52)23-39(59-43)42(57)50-17-18-51(29(3)25-50)40-14-10-33(24-48-40)31(5)55/h6,8-12,14,20-24,29H,7,13,15-19,25-26H2,1-5H3,(H,47,56)/t29-/m1/s1
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| InChIKey |
VSPQYDPJGZCYFF-GDLZYMKVSA-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