General Information of the Compound
| Compound ID |
CP0467195
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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]-N-(2-phenylethyl)pentanediamide
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| Structure |
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| Formula |
C36H40N6O5S
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| Molecular Weight |
668.82
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| Canonical SMILES |
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c4cc(NC(=O)CCCC(=O)NCCc5ccccc5)ccc4sc3c2=O)CC1
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| InChI |
InChI=1S/C36H40N6O5S/c1-47-29-11-6-5-10-28(29)41-21-18-40(19-22-41)20-23-42-35(45)34-33(39-36(42)46)27-24-26(14-15-30(27)48-34)38-32(44)13-7-12-31(43)37-17-16-25-8-3-2-4-9-25/h2-6,8-11,14-15,24H,7,12-13,16-23H2,1H3,(H,37,43)(H,38,44)(H,39,46)
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| InChIKey |
NTYDVUXIVLYUEG-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