General Information of the Compound
| Compound ID |
CP0421447
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| Compound Name |
N-[4-[[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
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| Structure |
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| Formula |
C32H38Cl2N6O3S
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| Molecular Weight |
657.668
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| Canonical SMILES |
CC(=O)Nc1nc(CN2CCC(CC2)NCC(=O)N2CCN(C[C@H]2c2ccc(Cl)c(Cl)c2)C(=O)c2cc(C)cc(C)c2)cs1
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| InChI |
InChI=1S/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/t29-/m0/s1
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| InChIKey |
PTIYKSDBVLRZAO-LJAQVGFWSA-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