General Information of the Compound
| Compound ID |
CP0489148
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| Compound Name |
CHEMBL4097408
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| Formula |
C101H155N19O22
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| Molecular Weight |
1987.462
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C101H155N19O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-34-86(123)111-64-70-35-41-73(42-36-70)90(127)115-78(98(135)136)45-46-87(124)107-49-25-52-139-54-56-141-57-55-140-53-26-50-108-88(125)65-142-66-89(126)112-80(61-69-38-43-75(121)44-39-69)93(130)118-82(62-71-37-40-72-29-20-21-30-74(72)59-71)95(132)116-79(58-67(2)3)92(129)117-81(60-68-27-17-16-18-28-68)94(131)114-77(32-23-48-110-101(105)106)97(134)120-51-24-33-84(120)96(133)113-76(31-22-47-109-100(103)104)91(128)119-83(99(137)138)63-85(102)122/h16-18,20-21,27-30,37-40,43-44,59,67,70,73,76-84,121H,4-15,19,22-26,31-36,41-42,45-58,60-66H2,1-3H3,(H2,102,122)(H,107,124)(H,108,125)(H,111,123)(H,112,126)(H,113,133)(H,114,131)(H,115,127)(H,116,132)(H,117,129)(H,118,130)(H,119,128)(H,135,136)(H,137,138)(H4,103,104,109)(H4,105,106,110)/t70-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
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| InChIKey |
KZVAPEDXJIAWSS-KEDSPCRTSA-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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| ChEMBL ID | |||||||||||||||||||
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