General Information of the Compound
Compound ID
CP0525635
Compound Name
4-fluoro-3-methyl-N-[4-[1-(propylcarbamoyl)cyclobutyl]phenyl]benzamide
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Structure
Formula
C22H25FN2O2
Molecular Weight
368.452
Canonical SMILES
CCCNC(=O)C1(CCC1)c1ccc(NC(=O)c2ccc(F)c(C)c2)cc1
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InChI
InChI=1S/C22H25FN2O2/c1-3-13-24-21(27)22(11-4-12-22)17-6-8-18(9-7-17)25-20(26)16-5-10-19(23)15(2)14-16/h5-10,14H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,26)
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InChIKey
ULQFUWREJMBWPU-UHFFFAOYSA-N
Physicochemical Property
logP
4.33432
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
27

"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: 138543846
ChEMBL ID
CHEMBL4637907
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 8.3 nM
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