General Information of the Compound
| Compound ID |
CP0400782
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| Compound Name |
4-[benzyl(methyl)amino]-N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]butanamide
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| Structure |
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| Formula |
C35H40N6O4S
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| Molecular Weight |
640.81
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| Canonical SMILES |
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c4cc(NC(=O)CCCN(C)Cc5ccccc5)ccc4sc3c2=O)CC1
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| InChI |
InChI=1S/C35H40N6O4S/c1-38(24-25-9-4-3-5-10-25)16-8-13-31(42)36-26-14-15-30-27(23-26)32-33(46-30)34(43)41(35(44)37-32)22-19-39-17-20-40(21-18-39)28-11-6-7-12-29(28)45-2/h3-7,9-12,14-15,23H,8,13,16-22,24H2,1-2H3,(H,36,42)(H,37,44)
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| InChIKey |
FKPDOXLGSMSHFA-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