General Information of the Compound
| Compound ID |
CP0418347
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| Compound Name |
N'-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-N-(2-phenylethyl)pentanediamide
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| Structure |
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| Formula |
C37H42N6O4S
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| Molecular Weight |
666.848
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| Canonical SMILES |
COc1ccccc1N1CCN(CCn2c(C)nc3c4cc(NC(=O)CCCC(=O)NCCc5ccccc5)ccc4sc3c2=O)CC1
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| InChI |
InChI=1S/C37H42N6O4S/c1-26-39-35-29-25-28(40-34(45)14-8-13-33(44)38-18-17-27-9-4-3-5-10-27)15-16-32(29)48-36(35)37(46)43(26)24-21-41-19-22-42(23-20-41)30-11-6-7-12-31(30)47-2/h3-7,9-12,15-16,25H,8,13-14,17-24H2,1-2H3,(H,38,44)(H,40,45)
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| InChIKey |
HJMLYMYAWJITOM-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