General Information of the Compound
| Compound ID |
CP0380169
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-N'-[6-oxo-6-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)hexyl]pentanediamide
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| Structure |
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| Formula |
C74H96F5N15O11
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| Molecular Weight |
1466.666
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
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| InChI |
InChI=1S/C74H96F5N15O11/c1-44(2)39-57(92-73(105)58(41-47-19-10-5-11-20-47)88-60(97)43-86-68(100)45(3)87-69(101)53(80)40-48-25-27-51(95)28-26-48)72(104)89-54(23-16-35-85-74(82)83)70(102)90-55(71(103)91-56(67(81)99)42-52-62(75)64(77)66(79)65(78)63(52)76)29-30-59(96)84-34-15-7-14-24-61(98)94(49-21-12-6-13-22-49)50-32-37-93(38-33-50)36-31-46-17-8-4-9-18-46/h4-6,8-13,17-22,25-28,44-45,50,53-58,95H,7,14-16,23-24,29-43,80H2,1-3H3,(H2,81,99)(H,84,96)(H,86,100)(H,87,101)(H,88,97)(H,89,104)(H,90,102)(H,91,103)(H,92,105)(H4,82,83,85)/t45-,53+,54+,55+,56+,57+,58+/m1/s1
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| InChIKey |
NJBAWVLSMORLFD-NEWXAXLISA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor