General Information of the Compound
| Compound ID |
CP0431145
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| Compound Name |
1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
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| Structure |
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| Formula |
C33H37N3O3S
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| Molecular Weight |
555.744
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| Canonical SMILES |
COc1ccc(cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1)S(=O)(=O)N1CCCc2ccccc12
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| InChI |
InChI=1S/C33H37N3O3S/c1-39-33-20-18-28(40(37,38)36-22-10-14-26-13-7-8-16-32(26)36)23-29(33)30-19-17-27(34-30)24-35-21-9-3-6-15-31(35)25-11-4-2-5-12-25/h2,4-5,7-8,11-13,16-20,23,31,34H,3,6,9-10,14-15,21-22,24H2,1H3
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| InChIKey |
HBQUUZVSFQDTPW-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