General Information of the Compound
Compound ID
CP0569486
Compound Name
2-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
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Structure
Formula
C27H20Cl2FN3O3S
Molecular Weight
556.446
Canonical SMILES
OC(=O)c1cc(F)c2nc(sc2c1)N1CC2C(C1)C2\C=C\c1c(onc1-c1c(Cl)cccc1Cl)C1CC1
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InChI
InChI=1S/C27H20Cl2FN3O3S/c28-18-2-1-3-19(29)22(18)23-15(25(36-32-23)12-4-5-12)7-6-14-16-10-33(11-17(14)16)27-31-24-20(30)8-13(26(34)35)9-21(24)37-27/h1-3,6-9,12,14,16-17H,4-5,10-11H2,(H,34,35)/b7-6+
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InChIKey
PSVYKLYOBSFTMT-VOTSOKGWSA-N
Physicochemical Property
logP
7.3684
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
79.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 142582280
ChEMBL ID
CHEMBL4858977
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 120 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 609 nM