General Information of the Compound
| Compound ID |
CP0853425
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| Compound Name |
(S,S)-N,N-Bis{N-[N-(8-{4-diphenylacetylamino-4-[4-(ureidomethyl)benzylaminocarbonyl]butyl}amino-(amino)methyleneamino-carbonylamino-3,6-dioxaoctyl)-4-amino-4-oxo-butanoyl]-2-aminoethyl}ethane-1,2-diamine tetra(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C88H121F3N22O18
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| Molecular Weight |
1832.066
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| Canonical SMILES |
NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C86H120N22O16.C2HF3O2/c87-37-46-108(47-40-92-71(109)33-35-73(111)94-42-49-121-53-55-123-51-44-98-85(119)106-81(88)96-38-13-23-69(77(113)100-57-61-25-29-63(30-26-61)59-102-83(90)117)104-79(115)75(65-15-5-1-6-16-65)66-17-7-2-8-18-66)48-41-93-72(110)34-36-74(112)95-43-50-122-54-56-124-52-45-99-86(120)107-82(89)97-39-14-24-70(78(114)101-58-62-27-31-64(32-28-62)60-103-84(91)118)105-80(116)76(67-19-9-3-10-20-67)68-21-11-4-12-22-68;3-2(4,5)1(6)7/h1-12,15-22,25-32,69-70,75-76H,13-14,23-24,33-60,87H2,(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H3,90,102,117)(H3,91,103,118)(H4,88,96,98,106,119)(H4,89,97,99,107,120);(H,6,7)/t69-,70-;/m0./s1
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| InChIKey |
LBODTNMZCCOGSK-QBZSOHMWSA-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