General Information of the Compound
| Compound ID |
CP0197313
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| Compound Name |
(1R,12R,13S,17R,21S)-6-chloro-12-ethyl-18-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene
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| Structure |
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| Formula |
C24H31ClN2
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| Molecular Weight |
382.979
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| Canonical SMILES |
CCCN1CC[C@@H]2[C@@H]3[C@H](CCC[C@@H]13)[C@@H](CC)c1nc3ccc(Cl)cc3cc21
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| InChI |
InChI=1S/C24H31ClN2/c1-3-11-27-12-10-19-20-14-15-13-16(25)8-9-21(15)26-24(20)17(4-2)18-6-5-7-22(27)23(18)19/h8-9,13-14,17-19,22-23H,3-7,10-12H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1
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| InChIKey |
PIQPRNKCPRLBIL-VCSLONGPSA-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