General Information of the Compound
| Compound ID |
CP0411036
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| Compound Name |
US8835436, Example 89
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| Structure |
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| Formula |
C31H30BrCl4N5O
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| Molecular Weight |
710.331
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| Canonical SMILES |
CCc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
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| InChI |
InChI=1S/C31H30BrCl4N5O/c1-2-26-29(38-30(23-12-9-21(33)19-25(23)35)41(26)22-10-7-20(32)8-11-22)31(42)37-13-4-14-39-15-17-40(18-16-39)27-6-3-5-24(34)28(27)36/h3,5-12,19H,2,4,13-18H2,1H3,(H,37,42)
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| InChIKey |
SPHYMLXPNYQMAB-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C