General Information of the Compound
| Compound ID |
CP0389234
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| Compound Name |
(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C80H121N17O12
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| Molecular Weight |
1512.955
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)CC1
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| InChI |
InChI=1S/C80H121N17O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41-95-43-45-96(46-44-95)53-70(100)88-64(50-56-34-37-60(98)38-35-56)73(103)93-66(51-57-33-36-58-28-20-21-29-59(58)48-57)75(105)91-63(47-54(2)3)72(102)92-65(49-55-26-18-17-19-27-55)74(104)90-62(31-24-40-87-80(84)85)77(107)97-42-25-32-68(97)76(106)89-61(30-23-39-86-79(82)83)71(101)94-67(78(108)109)52-69(81)99/h17-21,26-29,33-38,48,54,61-68,98H,4-16,22-25,30-32,39-47,49-53H2,1-3H3,(H2,81,99)(H,88,100)(H,89,106)(H,90,104)(H,91,105)(H,92,102)(H,93,103)(H,94,101)(H,108,109)(H4,82,83,86)(H4,84,85,87)/t61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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| InChIKey |
AQFGDIWIGFYGGP-PZENOAITSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2