General Information of the Compound
| Compound ID |
CP0369953
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[[3-oxo-3-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)propyl]carbamoylamino]hexanoic acid
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| Structure |
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| Formula |
C75H100N16O12
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| Molecular Weight |
1417.725
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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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)NCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1)C(O)=O
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| InChI |
InChI=1S/C75H100N16O12/c1-48(2)42-62(88-71(99)63(44-51-20-9-5-10-21-51)85-65(93)47-83-67(95)49(3)84-68(96)58(76)43-52-28-30-56(92)31-29-52)70(98)86-60(27-17-37-79-74(77)78)69(97)89-64(45-53-46-82-59-25-14-13-24-57(53)59)72(100)87-61(73(101)102)26-15-16-36-80-75(103)81-38-32-66(94)91(54-22-11-6-12-23-54)55-34-40-90(41-35-55)39-33-50-18-7-4-8-19-50/h4-14,18-25,28-31,46,48-49,55,58,60-64,82,92H,15-17,26-27,32-45,47,76H2,1-3H3,(H,83,95)(H,84,96)(H,85,93)(H,86,98)(H,87,100)(H,88,99)(H,89,97)(H,101,102)(H4,77,78,79)(H2,80,81,103)/t49-,58-,60-,61-,62+,63-,64-/m0/s1
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| InChIKey |
BDZOQFBBMRXVPH-PRJVLWKRSA-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