General Information of the Compound
| Compound ID |
CP0903765
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| Compound Name |
N1,N1'-(2,2'-(2-propionamidoethylazanediyl)bis(ethane-2,1-diyl))bis(N4-((R,Z)-9-amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11-dioxo-15,18-dioxa-2,8,10,12-tetraazaicos-9-en-20-yl)terephthalamide)tris(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C95H117F3N18O19
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| Molecular Weight |
1872.082
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| Canonical SMILES |
CCC(=O)NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C93H116N18O17.C2HF3O2/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70;3-2(4,5)1(6)7/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124);(H,6,7)/t77-,78-;/m1./s1
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| InChIKey |
PXNWBWKPLQHYRI-RZYNTDKESA-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