General Information of the Compound
| Compound ID |
CP0861136
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| Compound Name |
16,17-dimethyl-4,13-di(4-methylhexahydro-1-pyrazinyl)-(16R)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,12,14-pentaene
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| Structure |
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| Formula |
C28H39N5
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| Molecular Weight |
445.655
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| Canonical SMILES |
C[C@@H]1[C@H]2c3cc(N4CCN(C)CC4)ccc3C[C@@H](c3ccc(N4CCN(C)CC4)cc32)N1C
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| InChI |
InChI=1S/C28H39N5/c1-20-28-25-18-22(32-13-9-29(2)10-14-32)6-5-21(25)17-27(31(20)4)24-8-7-23(19-26(24)28)33-15-11-30(3)12-16-33/h5-8,18-20,27-28H,9-17H2,1-4H3/t20-,27+,28+/m1/s1
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| InChIKey |
GAHGDYKRJGEFCV-ANFLZCCJSA-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