General Information of the Compound
| Compound ID |
CP0544499
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| Compound Name |
US8835436, Example 90
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| Structure |
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| Formula |
C33H36BrCl2N5O
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| Molecular Weight |
669.495
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| Canonical SMILES |
CCc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
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| InChI |
InChI=1S/C33H36BrCl2N5O/c1-4-29-31(38-32(27-14-11-25(35)21-28(27)36)41(29)26-12-9-24(34)10-13-26)33(42)37-15-6-16-39-17-19-40(20-18-39)30-8-5-7-22(2)23(30)3/h5,7-14,21H,4,6,15-20H2,1-3H3,(H,37,42)
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| InChIKey |
PXWTVOJRXKUHBC-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
Protein ID: PT00871, Sodium-dependent serotonin transporter