General Information of the Compound
| Compound ID |
CP0439307
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| Compound Name |
benzyl 2-[3-[1-[(3R,4Z)-5-[(3,5-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetate
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| Structure |
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| Formula |
C38H43Cl4N5O5
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| Molecular Weight |
791.604
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| Canonical SMILES |
CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCN(CC(=O)OCc2ccccc2)C1=O)c1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C38H43Cl4N5O5/c1-44(37(49)28-19-29(39)22-30(40)20-28)23-35(43-51-2)32(27-9-10-33(41)34(42)21-27)13-18-45-16-11-31(12-17-45)47-15-6-14-46(38(47)50)24-36(48)52-25-26-7-4-3-5-8-26/h3-5,7-10,19-22,31-32H,6,11-18,23-25H2,1-2H3/b43-35+/t32-/m1/s1
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| InChIKey |
VMUJISIYYNPJBE-RDBHFRHXSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor