General Information of the Compound
| Compound ID |
CP0537724
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| Compound Name |
3-[(1S,4R,6R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[(4-methylsulfonylpiperazin-1-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
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| Structure |
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| Formula |
C27H30F2N6O2S
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| Molecular Weight |
540.64
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| Canonical SMILES |
CS(=O)(=O)N1CCN(CN([C@@H]2CC[C@@]3(C[C@@H]3C2)c2cccc(c2)C#N)c2nc3cc(F)c(F)cc3[nH]2)CC1
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| InChI |
InChI=1S/C27H30F2N6O2S/c1-38(36,37)34-9-7-33(8-10-34)17-35(26-31-24-13-22(28)23(29)14-25(24)32-26)21-5-6-27(15-20(27)12-21)19-4-2-3-18(11-19)16-30/h2-4,11,13-14,20-21H,5-10,12,15,17H2,1H3,(H,31,32)/t20-,21+,27+/m0/s1
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| InChIKey |
XSSYYTPNZXFOSA-FYQCMVGJSA-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