General Information of the Compound
| Compound ID |
CP0507592
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| Compound Name |
Allyl-{1-[(S)-4-(benzenesulfonyl-methyl-amino)-3-(3-chloro-phenyl)-butyl]-piperidin-4-yl}-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C33H39ClN4O6S
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| Molecular Weight |
655.217
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| Canonical SMILES |
CN(C[C@@H](CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C33H39ClN4O6S/c1-3-19-37(33(39)44-25-26-12-14-31(15-13-26)38(40)41)30-17-21-36(22-18-30)20-16-28(27-8-7-9-29(34)23-27)24-35(2)45(42,43)32-10-5-4-6-11-32/h3-15,23,28,30H,1,16-22,24-25H2,2H3/t28-/m1/s1
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| InChIKey |
IGLPWWWATHZEEH-MUUNZHRXSA-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