General Information of the Compound
| Compound ID |
CP0389240
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| Compound Name |
CHEMBL4092080
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| Formula |
C97H167N19O22
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| Molecular Weight |
1951.514
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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(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/C97H167N19O22/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-37-82(119)107-63-69-38-42-70(43-39-69)86(123)112-75(94(131)132)46-47-83(120)103-50-29-53-135-55-57-137-58-56-136-54-30-51-104-84(121)64-138-65-85(122)108-77(61-68-40-44-71(117)45-41-68)90(127)114-78(60-67-31-23-22-24-32-67)91(128)113-76(59-66(3)4)89(126)109-72(33-9-7-2)87(124)111-74(35-27-48-105-96(99)100)93(130)116-52-28-36-80(116)92(129)110-73(34-26-49-106-97(101)102-5)88(125)115-79(95(133)134)62-81(98)118/h40-41,44-45,66-67,69-70,72-80,117H,6-39,42-43,46-65H2,1-5H3,(H2,98,118)(H,103,120)(H,104,121)(H,107,119)(H,108,122)(H,109,126)(H,110,129)(H,111,124)(H,112,123)(H,113,128)(H,114,127)(H,115,125)(H,131,132)(H,133,134)(H4,99,100,105)(H3,101,102,106)/t69-,70-,72?,73-,74-,75-,76-,77-,78?,79-,80-/m0/s1
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| InChIKey |
CGFBDTUAFZLISI-OLYMUSNHSA-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