General Information of the Compound
Compound ID
CP0421198
Compound Name
1-Cyclopentyl-6-(3,4-difluoro-phenyl)-1,3-dihydro-benzoimidazol-2-one
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Structure
Formula
C18H16F2N2O
Molecular Weight
314.335
Canonical SMILES
Fc1ccc(cc1F)-c1ccc2[nH]c(=O)n(C3CCCC3)c2c1
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InChI
InChI=1S/C18H16F2N2O/c19-14-7-5-11(9-15(14)20)12-6-8-16-17(10-12)22(18(23)21-16)13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,23)
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InChIKey
GVRJNEPECNSSKN-UHFFFAOYSA-N
Physicochemical Property
logP
4.3899
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
37.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 44397754
ChEMBL ID
CHEMBL189960
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000078 T-47D Homo sapiens (Human)  1
1
IC50 = 96.8 nM
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