General Information of the Compound
| Compound ID |
CP0454331
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| Compound Name |
3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-[(Z)-3-imidazol-1-yl-propoxyimino]-5-(2-oxo-[1,4']bipiperidinyl-1'-yl)-pentyl]-N-methyl-benzamide
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| Structure |
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| Formula |
C35H42Cl4N6O3
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| Molecular Weight |
736.572
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| Canonical SMILES |
CN(C\C(=N/OCCCn1ccnc1)C(CCN1CCC(CC1)N1CCCCC1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
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| InChI |
InChI=1S/C35H42Cl4N6O3/c1-42(35(47)26-19-27(36)22-28(37)20-26)23-33(41-48-18-4-12-44-17-11-40-24-44)30(25-6-7-31(38)32(39)21-25)10-16-43-14-8-29(9-15-43)45-13-3-2-5-34(45)46/h6-7,11,17,19-22,24,29-30H,2-5,8-10,12-16,18,23H2,1H3/b41-33+
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| InChIKey |
IILGQXXXFXWYDL-ZSJGZSGZSA-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