General Information of the Compound
| Compound ID |
CP0897021
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| Compound Name |
2-(3,4-Dichlorophenyl)-1-{(4aRS,8SR,8aRS)-4-[(1H-imidazol-5-yl)methyl]-8-(pyrrolidin-1-yl)perhydroquinoxalin-1-yl}ethan-1-one
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| Structure |
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| Formula |
C24H31Cl2N5O
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| Molecular Weight |
476.452
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| Canonical SMILES |
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCCC3)C21
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| InChI |
InChI=1S/C24H31Cl2N5O/c25-19-7-6-17(12-20(19)26)13-23(32)31-11-10-30(15-18-14-27-16-28-18)22-5-3-4-21(24(22)31)29-8-1-2-9-29/h6-7,12,14,16,21-22,24H,1-5,8-11,13,15H2,(H,27,28)
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| InChIKey |
BXXLIKZKZZPALA-UHFFFAOYSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor