General Information of the Compound
| Compound ID |
CP0524099
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| Compound Name |
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-methylsulfonylethyl)pyrazine-2-carboxamide
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| Structure |
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| Formula |
C26H37Cl2N7O3S
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| Molecular Weight |
598.601
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| Canonical SMILES |
CC[C@H]1CN(CCN1C1CCN(Cc2ccc(Cl)cc2)CC1)c1nc(N)c(nc1Cl)C(=O)NCCS(C)(=O)=O
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| InChI |
InChI=1S/C26H37Cl2N7O3S/c1-3-20-17-34(25-23(28)31-22(24(29)32-25)26(36)30-10-15-39(2,37)38)13-14-35(20)21-8-11-33(12-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21H,3,8-17H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1
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| InChIKey |
HUTJXCGDUXXLEB-FQEVSTJZSA-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