General Information of the Compound
| Compound ID |
CP0417415
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| Compound Name |
CHEMBL4070228
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| Formula |
C103H159N19O22
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| Molecular Weight |
2015.516
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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)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/C103H159N19O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-88(125)113-66-72-37-43-75(44-38-72)92(129)117-80(100(137)138)47-48-89(126)109-51-27-54-141-56-58-143-59-57-142-55-28-52-110-90(127)67-144-68-91(128)114-82(63-71-40-45-77(123)46-41-71)95(132)120-84(64-73-39-42-74-31-22-23-32-76(74)61-73)97(134)118-81(60-69(2)3)94(131)119-83(62-70-29-19-18-20-30-70)96(133)116-79(34-25-50-112-103(107)108)99(136)122-53-26-35-86(122)98(135)115-78(33-24-49-111-102(105)106)93(130)121-85(101(139)140)65-87(104)124/h18-20,22-23,29-32,39-42,45-46,61,69,72,75,78-86,123H,4-17,21,24-28,33-38,43-44,47-60,62-68H2,1-3H3,(H2,104,124)(H,109,126)(H,110,127)(H,113,125)(H,114,128)(H,115,135)(H,116,133)(H,117,129)(H,118,134)(H,119,131)(H,120,132)(H,121,130)(H,137,138)(H,139,140)(H4,105,106,111)(H4,107,108,112)/t72-,75-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1
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| InChIKey |
HAARGPPSVATRDO-LLDVUADRSA-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