General Information of the Compound
Compound ID
CP0901367
Compound Name
N-(1-ethyl-6-oxopiperidin-3-yl)-2-(hydroxydiphenylmethyl)-1-(2-hydroxyethyl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C30H32N4O4
Molecular Weight
512.61
Canonical SMILES
CCN1CC(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)CCC1=O
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InChI
InChI=1S/C30H32N4O4/c1-2-33-20-24(14-16-27(33)36)31-28(37)21-13-15-25-26(19-21)34(17-18-35)29(32-25)30(38,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-13,15,19,24,35,38H,2,14,16-18,20H2,1H3,(H,31,37)
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InChIKey
UETZKWWJGPPNEJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.0535
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
107.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 126726398
ChEMBL ID
CHEMBL4591599
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