General Information of the Compound
| Compound ID |
CP0438397
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| Compound Name |
[(4R)-3-[(2-chloro-5-cyclopropylphenyl)methyl]-1,3-thiazolidin-4-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
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| Structure |
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| Formula |
C25H28ClN3OS
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| Molecular Weight |
454.039
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| Canonical SMILES |
Clc1ccc(cc1CN1CSC[C@H]1C(=O)N1CCN(C2CC2)c2ccccc12)C1CC1
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| InChI |
InChI=1S/C25H28ClN3OS/c26-21-10-7-18(17-5-6-17)13-19(21)14-27-16-31-15-24(27)25(30)29-12-11-28(20-8-9-20)22-3-1-2-4-23(22)29/h1-4,7,10,13,17,20,24H,5-6,8-9,11-12,14-16H2/t24-/m0/s1
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| InChIKey |
CGWKETQXTZJHHX-DEOSSOPVSA-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