General Information of the Compound
| Compound ID |
CP0409987
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| Compound Name |
[4-(1-benzothiophen-5-yloxy)pyridin-3-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
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| Structure |
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| Formula |
C25H21N3O2S
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| Molecular Weight |
427.529
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| Canonical SMILES |
O=C(N1CCN(C2CC2)c2ccccc12)c1cnccc1Oc1ccc2sccc2c1
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| InChI |
InChI=1S/C25H21N3O2S/c29-25(28-13-12-27(18-5-6-18)21-3-1-2-4-22(21)28)20-16-26-11-9-23(20)30-19-7-8-24-17(15-19)10-14-31-24/h1-4,7-11,14-16,18H,5-6,12-13H2
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| InChIKey |
ISPYSTMOLGIFAH-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1