General Information of the Compound
| Compound ID |
CP0417414
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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-[[(2S)-2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]propanoyl]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 |
C102H159N27O21
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| Molecular Weight |
2099.562
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](C)C(=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/C102H159N27O21/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-47-127-49-51-128(52-50-127)60-86(136)115-64(4)87(137)125-80(61-130)95(145)118-73(42-43-83(103)133)90(140)126-81(62-131)96(146)117-71(32-24-44-111-100(105)106)88(138)114-59-85(135)116-76(56-66-37-40-70(132)41-38-66)92(142)123-78(57-67-36-39-68-30-21-22-31-69(68)54-67)94(144)121-75(53-63(2)3)91(141)122-77(55-65-28-19-18-20-29-65)93(143)120-74(34-26-46-113-102(109)110)98(148)129-48-27-35-82(129)97(147)119-72(33-25-45-112-101(107)108)89(139)124-79(99(149)150)58-84(104)134/h18-22,28-31,36-41,54,63-64,71-82,130-132H,5-17,23-27,32-35,42-53,55-62H2,1-4H3,(H2,103,133)(H2,104,134)(H,114,138)(H,115,136)(H,116,135)(H,117,146)(H,118,145)(H,119,147)(H,120,143)(H,121,144)(H,122,141)(H,123,142)(H,124,139)(H,125,137)(H,126,140)(H,149,150)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t64-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
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| InChIKey |
LQCJZQHFMZDJRH-QIJAIAPFSA-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