General Information of the Compound
| Compound ID |
CP0566846
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| Compound Name |
N-benzyl-N'-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-8-yl]pentanediamide
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| Structure |
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| Formula |
C36H40N6O4S
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| Molecular Weight |
652.821
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| Canonical SMILES |
COc1ccccc1N1CCN(CCn2c(C)nc3c4cc(NC(=O)CCCC(=O)NCc5ccccc5)ccc4sc3c2=O)CC1
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| InChI |
InChI=1S/C36H40N6O4S/c1-25-38-34-28-23-27(39-33(44)14-8-13-32(43)37-24-26-9-4-3-5-10-26)15-16-31(28)47-35(34)36(45)42(25)22-19-40-17-20-41(21-18-40)29-11-6-7-12-30(29)46-2/h3-7,9-12,15-16,23H,8,13-14,17-22,24H2,1-2H3,(H,37,43)(H,39,44)
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| InChIKey |
WJFLJWNZAPQFEZ-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