General Information of the Compound
| Compound ID |
CP0402957
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| Compound Name |
2-(1-Benzyl-piperidin-4-ylamino)-1-{2-(3,4-dichloro-phenyl)-4-[2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperazin-1-yl}-ethanone
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| Structure |
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| Formula |
C35H42Cl2N4O5
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| Molecular Weight |
669.65
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| Canonical SMILES |
COc1cc(CC(=O)N2CCN(C(C2)c2ccc(Cl)c(Cl)c2)C(=O)CNC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
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| InChI |
InChI=1S/C35H42Cl2N4O5/c1-44-31-17-25(18-32(45-2)35(31)46-3)19-33(42)40-15-16-41(30(23-40)26-9-10-28(36)29(37)20-26)34(43)21-38-27-11-13-39(14-12-27)22-24-7-5-4-6-8-24/h4-10,17-18,20,27,30,38H,11-16,19,21-23H2,1-3H3
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| InChIKey |
STZNIAPDQODKPV-UHFFFAOYSA-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