General Information of the Compound
| Compound ID |
CP0418343
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| Compound Name |
N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-4-phenylbutanamide
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| Structure |
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| Formula |
C33H35N5O4S
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| Molecular Weight |
597.741
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| Canonical SMILES |
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c4cc(NC(=O)CCCc5ccccc5)ccc4sc3c2=O)CC1
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| InChI |
InChI=1S/C33H35N5O4S/c1-42-27-12-6-5-11-26(27)37-19-16-36(17-20-37)18-21-38-32(40)31-30(35-33(38)41)25-22-24(14-15-28(25)43-31)34-29(39)13-7-10-23-8-3-2-4-9-23/h2-6,8-9,11-12,14-15,22H,7,10,13,16-21H2,1H3,(H,34,39)(H,35,41)
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| InChIKey |
WBCDPYPSNVABPM-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor