General Information of the Compound
| Compound ID |
CP0455400
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| Compound Name |
3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-[(Z)-3-methylsulfanyl-propoxyimino]-5-(2-oxo-[1,4']bipiperidinyl-1'-yl)-pentyl]-N-methyl-benzamide
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| Structure |
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| Formula |
C33H42Cl4N4O3S
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| Molecular Weight |
716.603
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| Canonical SMILES |
CSCCCO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(CC1)N1CCCCC1=O)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C33H42Cl4N4O3S/c1-39(33(43)24-18-25(34)21-26(35)19-24)22-31(38-44-16-5-17-45-2)28(23-7-8-29(36)30(37)20-23)11-15-40-13-9-27(10-14-40)41-12-4-3-6-32(41)42/h7-8,18-21,27-28H,3-6,9-17,22H2,1-2H3/b38-31+
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| InChIKey |
KFBANIMWFPGVGW-KPITYXSVSA-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
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor