General Information of the Compound
Compound ID
CP0909712
Compound Name
1-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(hydroxydiphenylmethyl)-1H-benzo[d]imidazole-6-carboxamide
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Structure
Formula
C27H29N3O3
Molecular Weight
443.547
Canonical SMILES
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(C)O)cc21
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InChI
InChI=1S/C27H29N3O3/c1-4-30-23-17-19(24(31)28-18-26(2,3)32)15-16-22(23)29-25(30)27(33,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,32-33H,4,18H2,1-3H3,(H,28,31)
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InChIKey
VLVZUXJJEQBFOF-UHFFFAOYSA-N
Physicochemical Property
logP
3.8411
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
87.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 126726465
ChEMBL ID
CHEMBL4527426
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