General Information of the Compound
Compound ID
CP0954373
Compound Name
1-(1-ethyl-2-(hydroxydiphenylmethyl)-1H-benzo[d]imidazol-6-yl)-2,2-difluoropropane-1,3-diyl diacetate
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Structure
Formula
C29H28F2N2O5
Molecular Weight
522.548
Canonical SMILES
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(OC(C)=O)C(F)(F)COC(C)=O)cc21
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InChI
InChI=1S/C29H28F2N2O5/c1-4-33-25-17-21(26(38-20(3)35)28(30,31)18-37-19(2)34)15-16-24(25)32-27(33)29(36,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,26,36H,4,18H2,1-3H3
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InChIKey
LXOILSAKILMTFI-UHFFFAOYSA-N
Physicochemical Property
logP
5.143
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
90.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 126726484
ChEMBL ID
CHEMBL4516820
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 50 nM
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