General Information of the Compound
| Compound ID |
CP0442999
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| Compound Name |
1-Cyclopropyl-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 |
C30H35Cl2N5O2S
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| Molecular Weight |
600.616
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| Canonical SMILES |
Clc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(CC2)c2ccccc2CNCCc2cccs2)c(Cl)c1
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| InChI |
InChI=1S/C30H35Cl2N5O2S/c31-23-8-7-21(26(32)19-23)18-27(35-30(39)34-24-9-10-24)29(38)37-15-13-36(14-16-37)28-6-2-1-4-22(28)20-33-12-11-25-5-3-17-40-25/h1-8,17,19,24,27,33H,9-16,18,20H2,(H2,34,35,39)/t27-/m1/s1
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| InChIKey |
RXVHNQJRLPWMJA-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