General Information of the Compound
Compound ID
CP0913705
Compound Name
N-(2-fluoroethyl)-2-(hydroxydiphenylmethyl)-1-methyl-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C24H22FN3O2
Molecular Weight
403.457
Canonical SMILES
Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCF)cc21
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InChI
InChI=1S/C24H22FN3O2/c1-28-21-16-17(22(29)26-15-14-25)12-13-20(21)27-23(28)24(30,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,30H,14-15H2,1H3,(H,26,29)
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InChIKey
VJFFWHLKYLRUSN-UHFFFAOYSA-N
Physicochemical Property
logP
3.5568
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
67.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 126726475
ChEMBL ID
CHEMBL4513799
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: PT05157, Acetyl-coenzyme A synthetase, cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 < 50 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 50 nM
   TI
   LI
   LO
   TS