General Information of the Compound
| Compound ID |
CP0514695
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| Compound Name |
2-[(2R)-4-(4-ethylsulfonyl-2-fluorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
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| Structure |
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| Formula |
C28H36FN5O4S
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| Molecular Weight |
557.692
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| Canonical SMILES |
CCS(=O)(=O)c1ccc(N2CCN([C@H](C)C2)c2nccc(n2)C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(F)c1
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| InChI |
InChI=1S/C28H36FN5O4S/c1-3-39(37,38)21-4-5-24(22(29)12-21)33-8-9-34(17(2)16-33)27-30-7-6-23(31-27)26(35)32-25-19-10-18-11-20(25)15-28(36,13-18)14-19/h4-7,12,17-20,25,36H,3,8-11,13-16H2,1-2H3,(H,32,35)/t17-,18?,19?,20?,25?,28?/m1/s1
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| InChIKey |
HXCAQGIYTAULBQ-HRMXCHKUSA-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