General Information of the Compound
| Compound ID |
CP0417418
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| Compound Name |
CHEMBL4061906
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| Formula |
C96H159N19O22
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| Molecular Weight |
1931.439
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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)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/C96H159N19O22/c1-7-9-11-12-13-14-15-16-17-18-19-20-24-36-80(118)106-62-68-37-41-69(42-38-68)84(122)111-74(91(129)130)45-46-81(119)102-49-28-52-134-54-56-136-57-55-135-53-29-50-103-82(120)63-137-64-83(121)107-76(59-66-39-43-70(116)44-40-66)88(126)114-96(5,61-67-30-22-21-23-31-67)93(133)113-75(58-65(3)4)87(125)108-71(32-10-8-2)85(123)110-73(34-26-47-104-94(98)99)90(128)115-51-27-35-78(115)89(127)109-72(33-25-48-105-95(100)101-6)86(124)112-77(92(131)132)60-79(97)117/h21-23,30-31,39-40,43-44,65,68-69,71-78,116H,7-20,24-29,32-38,41-42,45-64H2,1-6H3,(H2,97,117)(H,102,119)(H,103,120)(H,106,118)(H,107,121)(H,108,125)(H,109,127)(H,110,123)(H,111,122)(H,112,124)(H,113,133)(H,114,126)(H,129,130)(H,131,132)(H4,98,99,104)(H3,100,101,105)/t68-,69-,71?,72-,73-,74-,75-,76-,77-,78-,96?/m0/s1
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| InChIKey |
LSYQZQURNCICEV-DEJRTDMUSA-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