General Information of the Compound
Compound ID
CP0887696
Compound Name
1-ethyl-2-(hydroxydiphenylmethyl)-N-(2-methyl-2H-tetrazol-5-yl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C25H23N7O2
Molecular Weight
453.506
Canonical SMILES
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3nnn(C)n3)cc21
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InChI
InChI=1S/C25H23N7O2/c1-3-32-21-16-17(22(33)27-24-28-30-31(2)29-24)14-15-20(21)26-23(32)25(34,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,34H,3H2,1-2H3,(H,27,29,33)
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InChIKey
OOCXOPUIOODLAV-UHFFFAOYSA-N
Physicochemical Property
logP
3.1162
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
110.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 126726441
ChEMBL ID
CHEMBL4574130
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