General Information of the Compound
| Compound ID |
CP0391303
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| Compound Name |
4-[(2S)-2-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
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| Structure |
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| Formula |
C28H29ClN4O2S
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| Molecular Weight |
521.086
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| Canonical SMILES |
Clc1ccc2[nH]cc(C3=CCN(CC[C@@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)c2c1
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| InChI |
InChI=1S/C28H29ClN4O2S/c29-22-7-8-27-25(16-22)26(18-31-27)20-9-13-32(14-10-20)15-11-23-5-3-12-33(23)36(34,35)28-19-30-17-21-4-1-2-6-24(21)28/h1-2,4,6-9,16-19,23,31H,3,5,10-15H2/t23-/m0/s1
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| InChIKey |
CCNQTDBNOSLXEO-QHCPKHFHSA-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Protein ID: PT01005, D(2) dopamine receptor