General Information of the Compound
| Compound ID |
CP0389242
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| Compound Name |
CHEMBL4067577
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| Formula |
C82H131N19O22
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| Molecular Weight |
1735.061
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(C)=O)CC1)C(O)=O)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
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| InChI |
InChI=1S/C82H131N19O22/c1-7-8-19-58(71(109)96-60(21-13-33-90-80(84)85)76(114)101-37-14-22-65(101)75(113)95-59(20-12-34-91-81(86)87-6)72(110)98-64(78(117)118)46-66(83)104)94-73(111)62(44-51(2)3)99-79(119)82(5,47-54-17-10-9-11-18-54)100-74(112)63(45-53-25-29-57(103)30-26-53)93-69(107)50-123-49-68(106)89-36-16-39-121-41-43-122-42-40-120-38-15-35-88-67(105)32-31-61(77(115)116)97-70(108)56-27-23-55(24-28-56)48-92-52(4)102/h9-11,17-18,25-26,29-30,51,55-56,58-65,103H,7-8,12-16,19-24,27-28,31-50H2,1-6H3,(H2,83,104)(H,88,105)(H,89,106)(H,92,102)(H,93,107)(H,94,111)(H,95,113)(H,96,109)(H,97,108)(H,98,110)(H,99,119)(H,100,112)(H,115,116)(H,117,118)(H4,84,85,90)(H3,86,87,91)/t55-,56-,58?,59-,60-,61-,62-,63-,64-,65-,82?/m0/s1
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| InChIKey |
ONBVKLTUVXERKS-UOBYWILFSA-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