General Information of the Compound
| Compound ID |
CP0378715
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| Compound Name |
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-sulfamoylpiperazin-1-yl)acetamide
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| Structure |
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| Formula |
C39H47N9O7S
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| Molecular Weight |
785.928
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| Canonical SMILES |
NS(=O)(=O)N1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
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| InChI |
InChI=1S/C39H47N9O7S/c40-56(54,55)48-17-15-47(16-18-48)25-36(50)45-34-22-35(49)44-33(21-28-23-41-31-14-8-7-13-30(28)31)39(53)46-32(20-27-11-5-2-6-12-27)38(52)43-29(24-42-37(34)51)19-26-9-3-1-4-10-26/h1-14,23,29,32-34,41H,15-22,24-25H2,(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,53)(H2,40,54,55)/t29-,32+,33+,34-/m1/s1
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| InChIKey |
BZFUZGJXYGIQSB-ODRDEDCPSA-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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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: PT01199, Neuromedin-K receptor
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor