General Information of the Compound
| Compound ID |
CP0394907
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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]ethanesulfonic acid
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| Structure |
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| Formula |
C25H36N2O6S2
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| Molecular Weight |
524.705
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(O)(=O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C25H36N2O6S2/c1-4-6-12-25(5-2)18-34(28,29)23-15-20(17-26-13-14-35(30,31)32)22(33-3)16-21(23)24(27-25)19-10-8-7-9-11-19/h7-11,15-16,24,26-27H,4-6,12-14,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1
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| InChIKey |
CYDNTKYPQAZFFS-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: PT06643, Ileal sodium/bile acid cotransporter
Protein ID: PT06555, Ileal sodium/bile acid cotransporter
Protein ID: PT03505, Ileal sodium/bile acid cotransporter