General Information of the Compound
| Compound ID |
CP0911606
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| Compound Name |
(R,R)-N,N-Bis[N-(N-{4-[4-diphenylacetylamino-4-(4-hydroxybenzylaminocarbonyl)butyl]amino-(amino)methyleneamino-carbonylaminobutyl}-6-amino-6-oxo-hexanoyl)-2-aminoethyl]ethane-1,2-diamine tetra(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C84H113F3N18O14
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| Molecular Weight |
1655.934
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| Canonical SMILES |
NCCN(CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C82H112N18O12.C2HF3O2/c83-45-54-100(55-52-88-71(105)35-15-13-33-69(103)86-46-17-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-37-41-65(101)42-38-59)96-77(109)73(61-23-5-1-6-24-61)62-25-7-2-8-26-62)56-53-89-72(106)36-16-14-34-70(104)87-47-18-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-39-43-66(102)44-40-60)97-78(110)74(63-27-9-3-10-28-63)64-29-11-4-12-30-64;3-2(4,5)1(6)7/h1-12,23-30,37-44,67-68,73-74,101-102H,13-22,31-36,45-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112);(H,6,7)/t67-,68-;/m1./s1
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| InChIKey |
NPHSKAKDPVIVPI-UKLKETJRSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5