General Information of the Compound
| Compound ID |
CP0445589
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| Compound Name |
N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]benzamide
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| Structure |
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| Formula |
C33H34Cl2N4O2S
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| Molecular Weight |
621.634
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| Canonical SMILES |
Clc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N2CCN(CC2)c2ccccc2CNCCc2cccs2)c(Cl)c1
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| InChI |
InChI=1S/C33H34Cl2N4O2S/c34-27-13-12-25(29(35)22-27)21-30(37-32(40)24-7-2-1-3-8-24)33(41)39-18-16-38(17-19-39)31-11-5-4-9-26(31)23-36-15-14-28-10-6-20-42-28/h1-13,20,22,30,36H,14-19,21,23H2,(H,37,40)/t30-/m1/s1
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| InChIKey |
YUAXCTRBLMOWPS-SSEXGKCCSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4