General Information of the Compound
Compound ID
CP0870578
Compound Name
N-(1-ethyl-1H-pyrazol-4-yl)-2-(hydroxydiphenylmethyl)-1-(2-hydroxyethyl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C28H27N5O3
Molecular Weight
481.556
Canonical SMILES
CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)cn1
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InChI
InChI=1S/C28H27N5O3/c1-2-32-19-23(18-29-32)30-26(35)20-13-14-24-25(17-20)33(15-16-34)27(31-24)28(36,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17-19,34,36H,2,15-16H2,1H3,(H,30,35)
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InChIKey
SRMQKDWXEJXKNQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.7815
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
105.2
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 126726439
ChEMBL ID
CHEMBL4526162
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