General Information of the Compound
| Compound ID |
CP0438483
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| Compound Name |
1-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]-1-prop-2-enylurea
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| Structure |
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| Formula |
C33H41N5O5S
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| Molecular Weight |
619.788
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| Canonical SMILES |
CN(C[C@H](CCN1CCC(CC1)N(CC=C)C(=O)NCc1ccc(cc1)[N+]([O-])=O)c1ccccc1)S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C33H41N5O5S/c1-3-21-37(33(39)34-25-27-14-16-31(17-15-27)38(40)41)30-19-23-36(24-20-30)22-18-29(28-10-6-4-7-11-28)26-35(2)44(42,43)32-12-8-5-9-13-32/h3-17,29-30H,1,18-26H2,2H3,(H,34,39)/t29-/m0/s1
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| InChIKey |
SNHKGAGBSVQBFE-LJAQVGFWSA-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