General Information of the Compound
| Compound ID |
CP0424046
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| Compound Name |
(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C96H149N25O18
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| Molecular Weight |
1941.405
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=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/C96H149N25O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-46-119-48-50-120(51-49-119)59-82(127)109-70(41-42-79(97)124)85(130)118-77(60-122)90(135)111-68(31-23-43-105-94(99)100)83(128)108-58-81(126)110-73(55-63-36-39-67(123)40-37-63)87(132)116-75(56-64-35-38-65-29-20-21-30-66(65)53-64)89(134)114-72(52-61(2)3)86(131)115-74(54-62-27-18-17-19-28-62)88(133)113-71(33-25-45-107-96(103)104)92(137)121-47-26-34-78(121)91(136)112-69(32-24-44-106-95(101)102)84(129)117-76(93(138)139)57-80(98)125/h17-21,27-30,35-40,53,61,68-78,122-123H,4-16,22-26,31-34,41-52,54-60H2,1-3H3,(H2,97,124)(H2,98,125)(H,108,128)(H,109,127)(H,110,126)(H,111,135)(H,112,136)(H,113,133)(H,114,134)(H,115,131)(H,116,132)(H,117,129)(H,118,130)(H,138,139)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
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| InChIKey |
HWOFISOJQRERIN-DOTRGQFMSA-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: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2