General Information of the Compound
| Compound ID |
CP0489150
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| Compound Name |
(2S)-4-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[2-(4-hexadecylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]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 |
C88H136N22O14
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| Molecular Weight |
1726.196
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1CCN(CC(=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/C88H136N22O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-44-108-46-48-109(49-47-108)57-76(114)100-65(31-23-41-96-86(90)91)77(115)99-56-75(113)101-69(53-60-36-39-64(111)40-37-60)80(118)106-71(54-61-35-38-62-29-20-21-30-63(62)51-61)82(120)104-68(50-58(2)3)79(117)105-70(52-59-27-18-17-19-28-59)81(119)103-67(33-25-43-98-88(94)95)84(122)110-45-26-34-73(110)83(121)102-66(32-24-42-97-87(92)93)78(116)107-72(85(123)124)55-74(89)112/h17-21,27-30,35-40,51,58,65-73,111H,4-16,22-26,31-34,41-50,52-57H2,1-3H3,(H2,89,112)(H,99,115)(H,100,114)(H,101,113)(H,102,121)(H,103,119)(H,104,120)(H,105,117)(H,106,118)(H,107,116)(H,123,124)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
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| InChIKey |
CEKZXUQQVBDDQJ-QHGDRRMBSA-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