General Information of the Compound
| Compound ID |
CP0389238
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| Compound Name |
CHEMBL4087316
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| Formula |
C86H139N19O22
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| Molecular Weight |
1791.169
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| Canonical SMILES |
CCCCCC(=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/C86H139N19O22/c1-7-9-12-26-70(108)96-52-58-27-31-59(32-28-58)74(112)101-64(81(119)120)35-36-71(109)92-39-18-42-124-44-46-126-47-45-125-43-19-40-93-72(110)53-127-54-73(111)97-66(49-56-29-33-60(106)34-30-56)78(116)104-86(5,51-57-20-13-11-14-21-57)83(123)103-65(48-55(3)4)77(115)98-61(22-10-8-2)75(113)100-63(24-16-37-94-84(88)89)80(118)105-41-17-25-68(105)79(117)99-62(23-15-38-95-85(90)91-6)76(114)102-67(82(121)122)50-69(87)107/h11,13-14,20-21,29-30,33-34,55,58-59,61-68,106H,7-10,12,15-19,22-28,31-32,35-54H2,1-6H3,(H2,87,107)(H,92,109)(H,93,110)(H,96,108)(H,97,111)(H,98,115)(H,99,117)(H,100,113)(H,101,112)(H,102,114)(H,103,123)(H,104,116)(H,119,120)(H,121,122)(H4,88,89,94)(H3,90,91,95)/t58-,59-,61?,62-,63-,64-,65-,66-,67-,68-,86?/m0/s1
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| InChIKey |
XYVIJWZHBHCQRT-IMEXSZLISA-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