General Information of the Compound
Compound ID
CP0831974
Compound Name
4-(Thiophen-3-yl)-5-(4-(trifluoromethoxy)phenyl)-1H-imidazole
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Structure
Formula
C14H9F3N2OS
Molecular Weight
310.3
Canonical SMILES
FC(F)(F)Oc1ccc(-c2[nH]cnc2-c2ccsc2)cc1
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InChI
InChI=1S/C14H9F3N2OS/c15-14(16,17)20-11-3-1-9(2-4-11)12-13(19-8-18-12)10-5-6-21-7-10/h1-8H,(H,18,19)
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InChIKey
DPLPLYAQZXKRCX-UHFFFAOYSA-N
Physicochemical Property
logP
4.7038
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
37.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 127048119
ChEMBL ID
CHEMBL3800017
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 2100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4500 nM