General Information of the Compound
| Compound ID |
CP0852386
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| Compound Name |
(R,R)-N,N-Bis(N-{N-(N-[N-(4-{N-[2-diphenylacetylamino-2-(3-guanidinopropyl)acetyl]aminomethyl}benzyl)aminocarbonylaminobutyl]-aminocarbonylmethyl)-aminocarbonylpropanoyl}-2-aminoethyl)ethane-1,2-diamine tetra(hydrotrifluoroacetate)
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| Structure |
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| Formula |
C86H117F3N22O14
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| Molecular Weight |
1740.016
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| Canonical SMILES |
N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCC(=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/C84H116N22O12.C2HF3O2/c85-41-50-106(51-48-92-69(107)37-39-71(109)98-57-73(111)90-42-13-15-44-96-83(117)102-55-61-33-29-59(30-34-61)53-100-77(113)67(27-17-46-94-81(86)87)104-79(115)75(63-19-5-1-6-20-63)64-21-7-2-8-22-64)52-49-93-70(108)38-40-72(110)99-58-74(112)91-43-14-16-45-97-84(118)103-56-62-35-31-60(32-36-62)54-101-78(114)68(28-18-47-95-82(88)89)105-80(116)76(65-23-9-3-10-24-65)66-25-11-4-12-26-66;3-2(4,5)1(6)7/h1-12,19-26,29-36,67-68,75-76H,13-18,27-28,37-58,85H2,(H,90,111)(H,91,112)(H,92,107)(H,93,108)(H,98,109)(H,99,110)(H,100,113)(H,101,114)(H,104,115)(H,105,116)(H4,86,87,94)(H4,88,89,95)(H2,96,102,117)(H2,97,103,118);(H,6,7)/t67-,68-;/m1./s1
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| InChIKey |
RSHSYTFSXZEIOX-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