General Information of the Compound
| Compound ID |
CP0873882
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| Compound Name |
(R,R)-N,N-Bis(N-{N-[N-(4-{N-[2-diphenylacetylamino-2-(3-guanidinopro pyl)acetyl]aminomethyl}benzyl)aminocarbonylaminobutyl]-aminocarbonylbutanoyl}-2-aminoethyl)ethane-1,2-diamine tetra(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C84H115F3N20O12
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| Molecular Weight |
1653.966
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| Canonical SMILES |
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CCCC(=O)NCCN(CCN)CCNC(=O)CCCC(=O)NCCCCNC(=O)NCc2ccc(CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C82H114N20O10.C2HF3O2/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66;3-2(4,5)1(6)7/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112);(H,6,7)/t67-,68-;/m1./s1
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| InChIKey |
VGLAKDPLQDLNLW-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