General Information of the Compound
| Compound ID |
CP0403342
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C71H106N18O16
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| Molecular Weight |
1467.739
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C71H106N18O16/c1-44(2)36-55(65(97)87-57(38-46-14-6-5-7-15-46)67(99)84-53(19-11-28-81-71(77)78)69(101)89(4)45(3)63(95)83-52(18-10-27-80-70(75)76)64(96)85-54(62(74)94)41-59(73)91)86-68(100)58(40-48-20-23-49-16-8-9-17-50(49)37-48)88-66(98)56(39-47-21-24-51(90)25-22-47)82-61(93)43-105-42-60(92)79-29-13-31-103-33-35-104-34-32-102-30-12-26-72/h5-9,14-17,20-25,37,44-45,52-58,90H,10-13,18-19,26-36,38-43,72H2,1-4H3,(H2,73,91)(H2,74,94)(H,79,92)(H,82,93)(H,83,95)(H,84,99)(H,85,96)(H,86,100)(H,87,97)(H,88,98)(H4,75,76,80)(H4,77,78,81)/t45-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
MQAIPFHUNHADPM-RYEHYUSPSA-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: PT06406, Neuromedin-U receptor 1
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2