General Information of the Compound
| Compound ID |
CP0376105
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-aminooxy-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C82H106N20O16
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| Molecular Weight |
1627.874
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
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| InChI |
InChI=1S/C82H106N20O16/c1-4-5-25-59(97-80(117)70(47(2)3)102-71(108)57(83)38-50-30-33-55(103)34-31-50)72(109)92-45-67(104)94-63(41-51-29-32-52-22-12-13-23-53(52)37-51)76(113)99-64(40-49-20-10-7-11-21-49)77(114)95-61(28-17-36-90-82(86)87)75(112)100-65(42-54-44-91-58-26-15-14-24-56(54)58)78(115)101-66(43-68(105)106)79(116)96-60(27-16-35-89-81(84)85)74(111)98-62(39-48-18-8-6-9-19-48)73(110)93-46-69(107)118-88/h6-15,18-24,26,29-34,37,44,47,57,59-66,70,91,103H,4-5,16-17,25,27-28,35-36,38-43,45-46,83,88H2,1-3H3,(H,92,109)(H,93,110)(H,94,104)(H,95,114)(H,96,116)(H,97,117)(H,98,111)(H,99,113)(H,100,112)(H,101,115)(H,102,108)(H,105,106)(H4,84,85,89)(H4,86,87,90)/t57-,59-,60-,61-,62-,63+,64-,65-,66-,70-/m0/s1
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| InChIKey |
BNFMIJIYXXMTHD-AXXQZHOQSA-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