General Information of the Compound
| Compound ID |
CP0382833
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| Compound Name |
N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide
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| Structure |
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| Formula |
C31H50F2N4O3S
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| Molecular Weight |
596.829
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| Canonical SMILES |
CC(C)N(CC(C1CCCCC1)N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(F)cc1F)C(C)(C)C)S(C)(=O)=O
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| InChI |
InChI=1S/C31H50F2N4O3S/c1-22(2)37(41(6,39)40)21-29(23-10-8-7-9-11-23)34-14-16-35(17-15-34)30(38)27-20-36(31(3,4)5)19-26(27)25-13-12-24(32)18-28(25)33/h12-13,18,22-23,26-27,29H,7-11,14-17,19-21H2,1-6H3/t26-,27+,29?/m0/s1
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| InChIKey |
VJHTXZAEBALHDW-ZDCXKQOISA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor