General Information of the Compound
Compound ID
CP0232120
Compound Name
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]propylphosphonic acid
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Structure
Formula
C25H36NO6PS
Molecular Weight
509.605
Canonical SMILES
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCP(O)(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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InChI
InChI=1S/C25H36NO6PS/c1-4-6-14-25(5-2)18-34(30,31)23-16-20(13-10-15-33(27,28)29)22(32-3)17-21(23)24(26-25)19-11-8-7-9-12-19/h7-9,11-12,16-17,24,26H,4-6,10,13-15,18H2,1-3H3,(H2,27,28,29)/t24-,25-/m1/s1
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InChIKey
YWGSHVRWIRHOKZ-JWQCQUIFSA-N
Physicochemical Property
logP
4.6108
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
112.93
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
34

"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).

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PubChem ID
CID: 67465799
ChEMBL ID
CHEMBL2387524
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03505, Ileal sodium/bile acid cotransporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 51 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 51 nM