General Information of the Compound
Compound ID
CP0904606
Compound Name
N-benzyl-1-ethyl-2-(hydroxydiphenylmethyl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C30H27N3O2
Molecular Weight
461.565
Canonical SMILES
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCc3ccccc3)cc21
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InChI
InChI=1S/C30H27N3O2/c1-2-33-27-20-23(28(34)31-21-22-12-6-3-7-13-22)18-19-26(27)32-29(33)30(35,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-20,35H,2,21H2,1H3,(H,31,34)
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InChIKey
DSANHDBOQJZLFZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.2704
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
67.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 126726462
ChEMBL ID
CHEMBL4526532
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
   TI
   LI
   LO
   TS
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 250 nM
   TI
   LI
   LO
   TS