General Information of the Compound
| Compound ID |
CP0378725
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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-morpholin-4-ylpiperidin-1-yl)acetamide
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| Structure |
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| Formula |
C44H54N8O6
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| Molecular Weight |
790.966
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| Canonical SMILES |
O=C(CN1CCC(CC1)N1CCOCC1)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
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| InChI |
InChI=1S/C44H54N8O6/c53-40-26-39(49-41(54)29-51-17-15-34(16-18-51)52-19-21-58-22-20-52)42(55)46-28-33(23-30-9-3-1-4-10-30)47-43(56)37(24-31-11-5-2-6-12-31)50-44(57)38(48-40)25-32-27-45-36-14-8-7-13-35(32)36/h1-14,27,33-34,37-39,45H,15-26,28-29H2,(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,50,57)/t33-,37+,38+,39-/m1/s1
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| InChIKey |
FKXMTDOSYPOSDS-QJMCPCMJSA-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