General Information of the Compound
| Compound ID |
CP0436564
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| Compound Name |
[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
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| Structure |
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| Formula |
C27H33NO2S2
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| Molecular Weight |
467.7
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| Canonical SMILES |
CCCN1CCc2cccc-3c2[C@H]1Cc1cccc(OC(=O)CCCC[C@H]2CCSS2)c-31
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| InChI |
InChI=1S/C27H33NO2S2/c1-2-15-28-16-13-19-7-5-10-22-26(19)23(28)18-20-8-6-11-24(27(20)22)30-25(29)12-4-3-9-21-14-17-31-32-21/h5-8,10-11,21,23H,2-4,9,12-18H2,1H3/t21-,23+/m0/s1
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| InChIKey |
JCKSBFDVTFRZJP-JTHBVZDNSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01005, D(2) dopamine receptor