General Information of the Compound
| Compound ID |
CP0383819
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| Compound Name |
(S,3S,3'S)-N,N'-(ethane-1,2-diyl)bis(2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide)
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| Structure |
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| Formula |
C44H52N6O6
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| Molecular Weight |
760.936
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
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| InChI |
InChI=1S/C44H52N6O6/c1-25-15-33(51)16-26(2)35(25)21-37(45)43(55)49-23-31-11-7-5-9-29(31)19-39(49)41(53)47-13-14-48-42(54)40-20-30-10-6-8-12-32(30)24-50(40)44(56)38(46)22-36-27(3)17-34(52)18-28(36)4/h5-12,15-18,37-40,51-52H,13-14,19-24,45-46H2,1-4H3,(H,47,53)(H,48,54)/t37-,38-,39-,40-/m0/s1
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| InChIKey |
PRBXNWSQINCCHE-YKKXUYLKSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor