General Information of the Compound
| Compound ID |
CP0376413
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| Compound Name |
(R)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-cyclohexyl-4-(5,5-dimethyl-1,1-dioxo-1lambda*6*-isothiazolidin-2-ylmethyl)-piperidin-1-yl]-2-oxo-ethyl}-amide
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| Structure |
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| Formula |
C36H49ClN4O4S
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| Molecular Weight |
669.332
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| Canonical SMILES |
CC1(C)CCN(CC2(CCN(CC2)C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)C2CCCCC2)S1(=O)=O
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| InChI |
InChI=1S/C36H49ClN4O4S/c1-35(2)16-21-41(46(35,44)45)25-36(29-10-4-3-5-11-29)17-19-40(20-18-36)34(43)32(22-26-12-14-30(37)15-13-26)39-33(42)31-23-27-8-6-7-9-28(27)24-38-31/h6-9,12-15,29,31-32,38H,3-5,10-11,16-25H2,1-2H3,(H,39,42)/t31-,32-/m1/s1
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| InChIKey |
UHMCIGUGJPINOI-ROJLCIKYSA-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