General Information of the Compound
| Compound ID |
CP0501148
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| Compound Name |
(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylazepane
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| Structure |
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| Formula |
C26H32N2O3S
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| Molecular Weight |
452.62
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| Canonical SMILES |
CCS(=O)(=O)c1ccc(OC)c(c1)-c1ccc(CN2CCCCC[C@H]2c2ccccc2)[nH]1
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| InChI |
InChI=1S/C26H32N2O3S/c1-3-32(29,30)22-14-16-26(31-2)23(18-22)24-15-13-21(27-24)19-28-17-9-5-8-12-25(28)20-10-6-4-7-11-20/h4,6-7,10-11,13-16,18,25,27H,3,5,8-9,12,17,19H2,1-2H3/t25-/m0/s1
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| InChIKey |
SUOCMIKXLFKQTH-VWLOTQADSA-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