General Information of the Compound
| Compound ID |
CP0457669
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| Compound Name |
1-[(1S,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-3-ethylurea
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| Structure |
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| Formula |
C23H34F3N5O3S
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| Molecular Weight |
517.618
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| Canonical SMILES |
CCNC(=O)NC1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C2(C)C
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| InChI |
InChI=1S/C23H34F3N5O3S/c1-4-27-20(32)29-18-13-16-7-8-22(18,21(16,2)3)15-35(33,34)31-11-9-30(10-12-31)19-6-5-17(14-28-19)23(24,25)26/h5-6,14,16,18H,4,7-13,15H2,1-3H3,(H2,27,29,32)/t16-,18?,22-/m1/s1
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| InChIKey |
XZPIHDUKWZLYNQ-GOWJYDFKSA-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