General Information of the Compound
| Compound ID |
CP0915112
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| Compound Name |
(R,R)-N,N-Bis[N-(N-{8-[4-diphenylacetylamino-4-(4-hydroxybenzylaminocarbonyl)butyl]amino-(amino)methyleneamino-carbonylamino-3,6-dioxaoctyl}-5-amino-5-oxopentanoyl)-2-aminoethyl]ethane-1,2-diamine tetra(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C86H117F3N18O18
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| Molecular Weight |
1747.984
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| Canonical SMILES |
NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=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/C84H116N18O16.C2HF3O2/c85-39-48-102(49-42-88-71(105)27-13-29-73(107)90-44-51-115-55-57-117-53-46-94-83(113)100-81(86)92-40-15-25-69(77(109)96-59-61-31-35-67(103)36-32-61)98-79(111)75(63-17-5-1-6-18-63)64-19-7-2-8-20-64)50-43-89-72(106)28-14-30-74(108)91-45-52-116-56-58-118-54-47-95-84(114)101-82(87)93-41-16-26-70(78(110)97-60-62-33-37-68(104)38-34-62)99-80(112)76(65-21-9-3-10-22-65)66-23-11-4-12-24-66;3-2(4,5)1(6)7/h1-12,17-24,31-38,69-70,75-76,103-104H,13-16,25-30,39-60,85H2,(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,96,109)(H,97,110)(H,98,111)(H,99,112)(H4,86,92,94,100,113)(H4,87,93,95,101,114);(H,6,7)/t69-,70-;/m1./s1
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| InChIKey |
DFTTXCVAQGMFHN-UDCAZBBNSA-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