General Information of the Compound
| Compound ID |
CP0314860
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| Compound Name |
(E)-3-[2-[(E)-3-[4-[2-(1-cyanoisoindol-2-yl)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
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| Structure |
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| Formula |
C34H29N3O5S2
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| Molecular Weight |
623.756
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| Canonical SMILES |
COc1cc(C\C=C\c2ccccc2\C=C\C(=O)NS(=O)(=O)c2cccs2)ccc1OCCn1cc2ccccc2c1C#N
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| InChI |
InChI=1S/C34H29N3O5S2/c1-41-32-22-25(15-17-31(32)42-20-19-37-24-28-11-4-5-13-29(28)30(37)23-35)8-6-12-26-9-2-3-10-27(26)16-18-33(38)36-44(39,40)34-14-7-21-43-34/h2-7,9-18,21-22,24H,8,19-20H2,1H3,(H,36,38)/b12-6+,18-16+
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| InChIKey |
VPTIIMVBILWEMO-IKSXBEDHSA-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: PT01205, Prostaglandin E2 receptor EP1 subtype
Protein ID: PT00948, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT01367, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT01534, Prostaglandin E2 receptor EP4 subtype