General Information of the Compound
| Compound ID |
CP0965088
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| Compound Name |
2-[(S)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methyl-amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-phenyl-methyl]prop-2-enamide
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| Structure |
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| Formula |
C34H38N6O5
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| Molecular Weight |
610.715
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| Canonical SMILES |
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
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| InChI |
InChI=1S/C34H38N6O5/c1-20(31(36)42)30(23-9-5-4-6-10-23)39-33(44)29(18-24-19-37-28-12-8-7-11-26(24)28)38-32(43)21(2)40(3)34(45)27(35)17-22-13-15-25(41)16-14-22/h4-16,19,21,27,29-30,37,41H,1,17-18,35H2,2-3H3,(H2,36,42)(H,38,43)(H,39,44)/t21-,27+,29+,30-/m1/s1
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| InChIKey |
BVNIRYKOOCEIKH-DEUJINQISA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor