General Information of the Compound
| Compound ID |
CP0417416
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| Compound Name |
CHEMBL4083670
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| Formula |
C98H163N19O22
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| Molecular Weight |
1959.493
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=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)NC(C)(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C98H163N19O22/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-38-82(120)108-64-70-39-43-71(44-40-70)86(124)113-76(93(131)132)47-48-83(121)104-51-30-54-136-56-58-138-59-57-137-55-31-52-105-84(122)65-139-66-85(123)109-78(61-68-41-45-72(118)46-42-68)90(128)116-98(5,63-69-32-24-23-25-33-69)95(135)115-77(60-67(3)4)89(127)110-73(34-10-8-2)87(125)112-75(36-28-49-106-96(100)101)92(130)117-53-29-37-80(117)91(129)111-74(35-27-50-107-97(102)103-6)88(126)114-79(94(133)134)62-81(99)119/h23-25,32-33,41-42,45-46,67,70-71,73-80,118H,7-22,26-31,34-40,43-44,47-66H2,1-6H3,(H2,99,119)(H,104,121)(H,105,122)(H,108,120)(H,109,123)(H,110,127)(H,111,129)(H,112,125)(H,113,124)(H,114,126)(H,115,135)(H,116,128)(H,131,132)(H,133,134)(H4,100,101,106)(H3,102,103,107)/t70-,71-,73?,74-,75-,76-,77-,78-,79-,80-,98?/m0/s1
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| InChIKey |
NZBRLPJSHISOLM-GTVSCZOASA-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: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2