General Information of the Compound
| Compound ID |
CP0425714
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| Compound Name |
N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-4-[2-[(4-hydroxyphenyl)methyl]-1H-indol-3-yl]-N-[(4-methylsulfanylphenyl)methyl]butanamide
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| Structure |
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| Formula |
C40H51N3O2S
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| Molecular Weight |
637.934
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| Canonical SMILES |
CSc1ccc(CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)cc1
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| InChI |
InChI=1S/C40H51N3O2S/c1-46-35-23-15-31(16-24-35)27-43(33-19-11-29(12-20-33)25-28-9-17-32(41)18-10-28)40(45)8-4-6-37-36-5-2-3-7-38(36)42-39(37)26-30-13-21-34(44)22-14-30/h2-3,5,7,13-16,21-24,28-29,32-33,42,44H,4,6,8-12,17-20,25-27,41H2,1H3
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| InChIKey |
JAPSCNJHUFHCNO-UHFFFAOYSA-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
Protein ID: PT01440, Melanocyte-stimulating hormone receptor