General Information of the Compound
| Compound ID |
CP0508776
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| Compound Name |
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]acetic acid
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| Structure |
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| Formula |
C25H34N2O5S
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| Molecular Weight |
474.623
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C25H34N2O5S/c1-4-6-12-25(5-2)17-33(30,31)22-13-19(15-26-16-23(28)29)21(32-3)14-20(22)24(27-25)18-10-8-7-9-11-18/h7-11,13-14,24,26-27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1
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| InChIKey |
RFSXTWRAEJMNPX-JWQCQUIFSA-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: PT06555, Ileal sodium/bile acid cotransporter
Protein ID: PT06643, Ileal sodium/bile acid cotransporter
Protein ID: PT03505, Ileal sodium/bile acid cotransporter