General Information of the Compound
| Compound ID |
CP0382383
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| Compound Name |
3-[(R)-1-(2,4-Dichloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-1,1-dimethyl-urea
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| Structure |
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| Formula |
C29H35Cl2N5O2S
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| Molecular Weight |
588.605
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| Canonical SMILES |
CN(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
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| InChI |
InChI=1S/C29H35Cl2N5O2S/c1-34(2)29(38)33-26(18-21-9-10-23(30)19-25(21)31)28(37)36-15-13-35(14-16-36)27-8-4-3-6-22(27)20-32-12-11-24-7-5-17-39-24/h3-10,17,19,26,32H,11-16,18,20H2,1-2H3,(H,33,38)/t26-/m1/s1
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| InChIKey |
HSMWDLAIQGCRBD-AREMUKBSSA-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
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor