General Information of the Compound
| Compound ID |
CP0496747
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| Compound Name |
N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[2-[(4-hydroxyphenyl)methyl]-1H-indol-3-yl]butanamide
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| Structure |
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| Formula |
C42H55N3O4
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| Molecular Weight |
665.919
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| Canonical SMILES |
CCOc1cc(CN(C2CCC(CC3CCC(N)CC3)CC2)C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)ccc1OC
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| InChI |
InChI=1S/C42H55N3O4/c1-3-49-41-27-32(17-24-40(41)48-2)28-45(34-20-13-30(14-21-34)25-29-11-18-33(43)19-12-29)42(47)10-6-8-37-36-7-4-5-9-38(36)44-39(37)26-31-15-22-35(46)23-16-31/h4-5,7,9,15-17,22-24,27,29-30,33-34,44,46H,3,6,8,10-14,18-21,25-26,28,43H2,1-2H3
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| InChIKey |
YKWPMHDNQNWWAS-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor