General Information of the Compound
| Compound ID |
CP0502763
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| Compound Name |
phenyl 4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]benzenesulfonate
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| Structure |
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| Formula |
C30H32N2O4S
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| Molecular Weight |
516.663
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| Canonical SMILES |
COc1ccc(cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1)S(=O)(=O)Oc1ccccc1
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| InChI |
InChI=1S/C30H32N2O4S/c1-35-30-19-17-26(37(33,34)36-25-13-7-3-8-14-25)21-27(30)28-18-16-24(31-28)22-32-20-10-4-9-15-29(32)23-11-5-2-6-12-23/h2-3,5-8,11-14,16-19,21,29,31H,4,9-10,15,20,22H2,1H3
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| InChIKey |
RTJYNDZSOVYLSA-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor