General Information of the Compound
| Compound ID |
CP0372598
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| Compound Name |
1-tert-Butyl-3-[(R)-1-(2,4-dichloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-urea
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| Structure |
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| Formula |
C31H39Cl2N5O2S
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| Molecular Weight |
616.659
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| Canonical SMILES |
CC(C)(C)NC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
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| InChI |
InChI=1S/C31H39Cl2N5O2S/c1-31(2,3)36-30(40)35-27(19-22-10-11-24(32)20-26(22)33)29(39)38-16-14-37(15-17-38)28-9-5-4-7-23(28)21-34-13-12-25-8-6-18-41-25/h4-11,18,20,27,34H,12-17,19,21H2,1-3H3,(H2,35,36,40)/t27-/m1/s1
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| InChIKey |
PPKCWGLTAGNYCP-HHHXNRCGSA-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