General Information of the Compound
| Compound ID |
CP0523759
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| Compound Name |
1-[(R)-1-(2,4-Dichloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-3-(2-fluoro-benzyl)-urea
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| Structure |
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| Formula |
C34H36Cl2FN5O2S
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| Molecular Weight |
668.666
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| Canonical SMILES |
Fc1ccccc1CNC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
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| InChI |
InChI=1S/C34H36Cl2FN5O2S/c35-27-12-11-24(29(36)21-27)20-31(40-34(44)39-23-25-6-1-3-9-30(25)37)33(43)42-17-15-41(16-18-42)32-10-4-2-7-26(32)22-38-14-13-28-8-5-19-45-28/h1-12,19,21,31,38H,13-18,20,22-23H2,(H2,39,40,44)/t31-/m1/s1
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| InChIKey |
CJYACAQSCXVWGG-WJOKGBTCSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5