General Information of the Compound
| Compound ID |
CP0489151
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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-[[(2S)-2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]-3-hydroxypropanoyl]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 |
C99H154N26O20
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| Molecular Weight |
2028.483
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=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/C99H154N26O20/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-46-123-48-50-124(51-49-123)59-84(132)113-78(60-126)92(140)115-71(41-42-81(100)129)87(135)122-79(61-127)93(141)114-69(31-23-43-108-97(102)103)85(133)111-58-83(131)112-74(55-64-36-39-68(128)40-37-64)89(137)120-76(56-65-35-38-66-29-20-21-30-67(66)53-65)91(139)118-73(52-62(2)3)88(136)119-75(54-63-27-18-17-19-28-63)90(138)117-72(33-25-45-110-99(106)107)95(143)125-47-26-34-80(125)94(142)116-70(32-24-44-109-98(104)105)86(134)121-77(96(144)145)57-82(101)130/h17-21,27-30,35-40,53,62,69-80,126-128H,4-16,22-26,31-34,41-52,54-61H2,1-3H3,(H2,100,129)(H2,101,130)(H,111,133)(H,112,131)(H,113,132)(H,114,141)(H,115,140)(H,116,142)(H,117,138)(H,118,139)(H,119,136)(H,120,137)(H,121,134)(H,122,135)(H,144,145)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
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| InChIKey |
KSLDSZRNSNAHCP-OSLWOPQNSA-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