General Information of the Compound
| Compound ID |
CP0857130
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| Compound Name |
6-acetyl-4,7-dimethyl-5-{3-[4-(2-cyanophenyl)piperazin-1-yl]-propoxy}coumarin
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| Structure |
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| Formula |
C27H29N3O4
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| Molecular Weight |
459.546
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| Canonical SMILES |
CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccccc2C#N)CC1
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| InChI |
InChI=1S/C27H29N3O4/c1-18-15-23-26(19(2)16-24(32)34-23)27(25(18)20(3)31)33-14-6-9-29-10-12-30(13-11-29)22-8-5-4-7-21(22)17-28/h4-5,7-8,15-16H,6,9-14H2,1-3H3
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| InChIKey |
MDUZWIJRKHXZKN-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A